4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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

C102H119Cl5F9N21O11S9 — CID 157079098

About 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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

4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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 (PubChem CID 157079098) has the molecular formula C102H119Cl5F9N21O11S9 and a molecular weight of 2452.06 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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.

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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
• PubChem CID: 157079098
• Molecular Formula: C102H119Cl5F9N21O11S9
• Molecular Weight: 2452.06 g/mol
• Exact Mass: 2447.52
• IUPAC Name: 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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
• SMILES: CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.N#C[C@@H]1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@H]1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CC3CC3C2)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F
• InChI: InChI=1S/C22H25ClF5N3O3S.2C20H23ClFN5O2S2.2C20H24ClFN4O2S2/c1-31(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*21-14-9-19(31(28,29)26-20-24-6-8-30-20)15(22)10-17(14)25-16-3-1-2-4-18(16)27-7-5-13(11-23)12-27;2*21-14-8-19(30(27,28)25-20-23-5-6-29-20)15(22)9-17(14)24-16-3-1-2-4-18(16)26-10-12-7-13(12)11-26/h2-4,10-11,13,17,19,30,32H,5-9,12H2,1H3;2*6,8-10,13,16,18,25H,1-5,7,12H2,(H,24,26);2*5-6,8-9,12-13,16,18,24H,1-4,7,10-11H2,(H,23,25)/t13-,17-,19-;13-,16+,18+;13-,16-,18-;2*12?,13?,16-,18-/m01010/s1
• InChIKey: ADHWREVQGHCBRF-IPDNHXOBSA-N
• XLogP: 21.86
• TPSA: 427.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.06
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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?

The IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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 (CID 157079098) is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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.

What is the SMILES notation for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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?

The canonical SMILES for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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 is CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2cccc(F)n2)cc1Cl.N#C[C@@H]1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.N#C[C@H]1CCN([C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CC3CC3C2)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F.

What is the InChIKey of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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?

The InChIKey is ADHWREVQGHCBRF-IPDNHXOBSA-N. The full InChI is InChI=1S/C22H25ClF5N3O3S.2C20H23ClFN5O2S2.2C20H24ClFN4O2S2/c1-31(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*21-14-9-19(31(28,29)26-20-24-6-8-30-20)15(22)10-17(14)25-16-3-1-2-4-18(16)27-7-5-13(11-23)12-27;2*21-14-8-19(30(27,28)25-20-23-5-6-29-20)15(22)9-17(14)24-16-3-1-2-4-18(16)26-10-12-7-13(12)11-26/h2-4,10-11,13,17,19,30,32H,5-9,12H2,1H3;2*6,8-10,13,16,18,25H,1-5,7,12H2,(H,24,26);2*5-6,8-9,12-13,16,18,24H,1-4,7,10-11H2,(H,23,25)/t13-,17-,19-;13-,16+,18+;13-,16-,18-;2*12?,13?,16-,18-/m01010/s1.

What are the key properties of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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?

4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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 has a molecular weight of 2452.06 g/mol, XLogP of 21.86, 32 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(1R,2R)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3S)-3-cyanopyrrolidin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-[(3R)-3-cyanopyrrolidin-1-yl]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 is sourced from PubChem (CID 157079098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).