N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide

C45H53ClF3N5O5S3 — CID 131976615

About N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide

N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide (PubChem CID 131976615) has the molecular formula C45H53ClF3N5O5S3 and a molecular weight of 932.60 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide
• PubChem CID: 131976615
• Molecular Formula: C45H53ClF3N5O5S3
• Molecular Weight: 932.60 g/mol
• Exact Mass: 931.28
• IUPAC Name: N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCCCCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCC2)cc1
• InChI: InChI=1S/C45H53ClF3N5O5S3/c46-36-18-14-33(15-19-36)41-13-7-6-10-35(41)31-50-25-26-51-37-20-16-34(17-21-37)44(55)53-62(58,59)40-22-23-42(43(30-40)61(56,57)45(47,48)49)52-38(32-60-39-11-4-3-5-12-39)24-29-54-27-8-1-2-9-28-54/h3-5,11-12,14-23,30,38,50-52H,1-2,6-10,13,24-29,31-32H2,(H,53,55)/t38-/m1/s1
• InChIKey: FHXBYOTUEBGTHW-KXQOOQHDSA-N
• XLogP: 9.62
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.60
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide?

The IUPAC name of N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide (CID 131976615) is N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide.

What is the SMILES notation for N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide?

The canonical SMILES for N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCCCCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCC2)cc1.

What is the InChIKey of N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide?

The InChIKey is FHXBYOTUEBGTHW-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H53ClF3N5O5S3/c46-36-18-14-33(15-19-36)41-13-7-6-10-35(41)31-50-25-26-51-37-20-16-34(17-21-37)44(55)53-62(58,59)40-22-23-42(43(30-40)61(56,57)45(47,48)49)52-38(32-60-39-11-4-3-5-12-39)24-29-54-27-8-1-2-9-28-54/h3-5,11-12,14-23,30,38,50-52H,1-2,6-10,13,24-29,31-32H2,(H,53,55)/t38-/m1/s1.

What are the key properties of N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide?

N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide has a molecular weight of 932.60 g/mol, XLogP of 9.62, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-(azepan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohexen-1-yl]methylamino]ethylamino]benzamide is sourced from PubChem (CID 131976615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).