5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine

C99H124Cl4F8N18O14S10 — CID 160699433

About 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine

5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 160699433) has the molecular formula C99H124Cl4F8N18O14S10 and a molecular weight of 2404.66 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine
• PubChem CID: 160699433
• Molecular Formula: C99H124Cl4F8N18O14S10
• Molecular Weight: 2404.66 g/mol
• Exact Mass: 2400.54
• IUPAC Name: 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine
• SMILES: CN(C)[C@H]1CC=C(C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)CC2)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@H]2CO)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@H]2CO)cc1F
• InChI: InChI=1S/3C20H26ClFN4O3S2.C20H26FN3O3S2.C19H20ClF4N3O2S2/c2*21-14-10-19(31(28,29)25-20-23-7-9-30-20)15(22)11-17(14)24-16-5-1-2-6-18(16)26-8-3-4-13(26)12-27;21-14-11-19(31(28,29)25-20-23-7-10-30-20)15(22)12-17(14)24-16-3-1-2-4-18(16)26-8-5-13(27)6-9-26;1-23(2)15-5-3-4-6-16(15)24-8-9-27-18-12-19(14(21)11-17(18)24)29(25,26)13-20-22-7-10-28-20;1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18/h2*7,9-11,13,16,18,24,27H,1-6,8,12H2,(H,23,25);7,10-13,16,18,24,27H,1-6,8-9H2,(H,23,25);7,10-12,15-16H,3-6,8-9,13H2,1-2H3;3,5-6,8-9,15-16,26H,4,7,10H2,1-2H3/t13-,16+,18+;13-,16-,18-;16-,18-;2*15-,16-/m10000/s1
• InChIKey: RQKQMYMCNHHCCU-KQSFDJCCSA-N
• XLogP: 19.98
• TPSA: 408.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.66
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?

The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine (CID 160699433) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine.

What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?

The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine is CN(C)[C@H]1CC=C(C(F)(F)F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(C)[C@H]1CCCC[C@@H]1N1CCOc2cc(S(=O)(=O)Cc3nccs3)c(F)cc21.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)CC2)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@H]2CO)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@H]2CO)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?

The InChIKey is RQKQMYMCNHHCCU-KQSFDJCCSA-N. The full InChI is InChI=1S/3C20H26ClFN4O3S2.C20H26FN3O3S2.C19H20ClF4N3O2S2/c2*21-14-10-19(31(28,29)25-20-23-7-9-30-20)15(22)11-17(14)24-16-5-1-2-6-18(16)26-8-3-4-13(26)12-27;21-14-11-19(31(28,29)25-20-23-7-10-30-20)15(22)12-17(14)24-16-3-1-2-4-18(16)26-8-5-13(27)6-9-26;1-23(2)15-5-3-4-6-16(15)24-8-9-27-18-12-19(14(21)11-17(18)24)29(25,26)13-20-22-7-10-28-20;1-27(2)16-4-3-11(19(22,23)24)7-15(16)26-14-9-13(21)17(8-12(14)20)31(28,29)10-18-25-5-6-30-18/h2*7,9-11,13,16,18,24,27H,1-6,8,12H2,(H,23,25);7,10-13,16,18,24,27H,1-6,8-9H2,(H,23,25);7,10-12,15-16H,3-6,8-9,13H2,1-2H3;3,5-6,8-9,15-16,26H,4,7,10H2,1-2H3/t13-,16+,18+;13-,16-,18-;16-,18-;2*15-,16-/m10000/s1.

What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine?

5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 2404.66 g/mol, XLogP of 19.98, 31 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(1S,2S)-2-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine;trans-(1S,2S)-2-[6-fluoro-7-(1,3-thiazol-2-ylmethylsulfonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 160699433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).