5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one
C107H136Cl5F9N20O15S9 — CID 157056570
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one
SMILESCC(C)=O.CN(C1CC(O)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C1CC(O)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C1CN(C(=O)C2CC2)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCC2)cc1F
InChIInChI=1S/C23H29ClFN5O3S2.C22H25ClF5N3O3S.2C20H26ClFN4O3S2.C19H24ClFN4O2S2.C3H6O/c1-29(15-12-30(13-15)22(31)14-6-7-14)20-5-3-2-4-18(20)27-19-11-17(25)21(10-16(19)24)35(32,33)28-23-26-8-9-34-23;1-31(7-8-32)19-9-13(22(26,27)28)5-6-17(19)30-18-11-16(24)20(10-15(18)23)35(33,34)12-14-3-2-4-21(25)29-14;2*1-26(12-8-13(27)9-12)18-5-3-2-4-16(18)24-17-11-15(22)19(10-14(17)21)31(28,29)25-20-23-6-7-30-20;20-13-11-18(29(26,27)24-19-22-7-10-28-19)14(21)12-16(13)23-15-5-1-2-6-17(15)25-8-3-4-9-25;1-3(2)4/h8-11,14-15,18,20,27H,2-7,12-13H2,1H3,(H,26,28);2-4,10-11,13,17,19,30,32H,5-9,12H2,1H3;2*6-7,10-13,16,18,24,27H,2-5,8-9H2,1H3,(H,23,25);7,10-12,15,17,23H,1-6,8-9H2,(H,22,24);1-2H3/t18-,20-;13-,17-,19-;2*12?,13?,16-,18-;15-,17-;/m00001./s1
InChIKeyAAVDDXFUEOQRDZ-KOJWDEMLSA-N
MW2579.24 g/mol
LogP21.41
Rot. Bonds36
About 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one
5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one (PubChem CID 157056570) has the molecular formula C107H136Cl5F9N20O15S9 and a molecular weight of 2579.24 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one.
Molecular Properties
| Compound Name | 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one |
|---|---|
| PubChem CID | 157056570 |
| Molecular Formula | C107H136Cl5F9N20O15S9 |
| Molecular Weight | 2579.24 g/mol |
| Exact Mass | 2574.63 |
| IUPAC Name | 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one |
| SMILES | CC(C)=O.CN(C1CC(O)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C1CC(O)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C1CN(C(=O)C2CC2)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCC2)cc1F |
| InChI | InChI=1S/C23H29ClFN5O3S2.C22H25ClF5N3O3S.2C20H26ClFN4O3S2.C19H24ClFN4O2S2.C3H6O/c1-29(15-12-30(13-15)22(31)14-6-7-14)20-5-3-2-4-18(20)27-19-11-17(25)21(10-16(19)24)35(32,33)28-23-26-8-9-34-23;1-31(7-8-32)19-9-13(22(26,27)28)5-6-17(19)30-18-11-16(24)20(10-15(18)23)35(33,34)12-14-3-2-4-21(25)29-14;2*1-26(12-8-13(27)9-12)18-5-3-2-4-16(18)24-17-11-15(22)19(10-14(17)21)31(28,29)25-20-23-6-7-30-20;20-13-11-18(29(26,27)24-19-22-7-10-28-19)14(21)12-16(13)23-15-5-1-2-6-17(15)25-8-3-4-9-25;1-3(2)4/h8-11,14-15,18,20,27H,2-7,12-13H2,1H3,(H,26,28);2-4,10-11,13,17,19,30,32H,5-9,12H2,1H3;2*6-7,10-13,16,18,24,27H,2-5,8-9H2,1H3,(H,23,25);7,10-12,15,17,23H,1-6,8-9H2,(H,22,24);1-2H3/t18-,20-;13-,17-,19-;2*12?,13?,16-,18-;15-,17-;/m00001./s1 |
| InChIKey | AAVDDXFUEOQRDZ-KOJWDEMLSA-N |
| XLogP | 21.41 |
| TPSA | 457.69 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 165 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2579.24 |
| LogP ≤ 5 | 21.41 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one (CID 157056570) is 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one is CC(C)=O.CN(C1CC(O)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C1CC(O)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(C1CN(C(=O)C2CC2)C1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCC2)cc1F.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one?
The InChIKey is AAVDDXFUEOQRDZ-KOJWDEMLSA-N. The full InChI is InChI=1S/C23H29ClFN5O3S2.C22H25ClF5N3O3S.2C20H26ClFN4O3S2.C19H24ClFN4O2S2.C3H6O/c1-29(15-12-30(13-15)22(31)14-6-7-14)20-5-3-2-4-18(20)27-19-11-17(25)21(10-16(19)24)35(32,33)28-23-26-8-9-34-23;1-31(7-8-32)19-9-13(22(26,27)28)5-6-17(19)30-18-11-16(24)20(10-15(18)23)35(33,34)12-14-3-2-4-21(25)29-14;2*1-26(12-8-13(27)9-12)18-5-3-2-4-16(18)24-17-11-15(22)19(10-14(17)21)31(28,29)25-20-23-6-7-30-20;20-13-11-18(29(26,27)24-19-22-7-10-28-19)14(21)12-16(13)23-15-5-1-2-6-17(15)25-8-3-4-9-25;1-3(2)4/h8-11,14-15,18,20,27H,2-7,12-13H2,1H3,(H,26,28);2-4,10-11,13,17,19,30,32H,5-9,12H2,1H3;2*6-7,10-13,16,18,24,27H,2-5,8-9H2,1H3,(H,23,25);7,10-12,15,17,23H,1-6,8-9H2,(H,22,24);1-2H3/t18-,20-;13-,17-,19-;2*12?,13?,16-,18-;15-,17-;/m00001./s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one?
5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one has a molecular weight of 2579.24 g/mol, XLogP of 21.41, 36 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;bis(5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3-hydroxycyclobutyl)-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide);5-chloro-2-fluoro-4-[[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;propan-2-one is sourced from PubChem (CID 157056570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157056570 — identifiers, structure, computed properties (public domain)
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