4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C45H53ClF3N5O6S3 — CID 87325258

About 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 87325258) has the molecular formula C45H53ClF3N5O6S3 and a molecular weight of 948.60 g/mol. Its IUPAC name is 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 87325258
• Molecular Formula: C45H53ClF3N5O6S3
• Molecular Weight: 948.60 g/mol
• Exact Mass: 947.28
• IUPAC Name: 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(C[C@H]3CCCC[C@@H]3c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C45H53ClF3N5O6S3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-53-22-24-54(25-23-53)38-16-12-34(13-17-38)44(55)51-63(58,59)40-18-19-42(43(30-40)62(56,57)45(47,48)49)50-37(20-21-52-26-28-60-29-27-52)32-61-39-7-2-1-3-8-39/h1-3,7-8,10-19,30,35,37,41,50H,4-6,9,20-29,31-32H2,(H,51,55)/t35-,37-,41-/m1/s1
• InChIKey: VMOOUAGNDZQVKB-XPISCRBJSA-N
• XLogP: 8.14
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.60
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 87325258) is 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(C[C@H]3CCCC[C@@H]3c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is VMOOUAGNDZQVKB-XPISCRBJSA-N. The full InChI is InChI=1S/C45H53ClF3N5O6S3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-53-22-24-54(25-23-53)38-16-12-34(13-17-38)44(55)51-63(58,59)40-18-19-42(43(30-40)62(56,57)45(47,48)49)50-37(20-21-52-26-28-60-29-27-52)32-61-39-7-2-1-3-8-39/h1-3,7-8,10-19,30,35,37,41,50H,4-6,9,20-29,31-32H2,(H,51,55)/t35-,37-,41-/m1/s1.

What are the key properties of 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 948.60 g/mol, XLogP of 8.14, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1S,2S)-2-(4-chlorophenyl)cyclohexyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 87325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).