4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C45H53ClF3N5O6S3 — CID 131976638

About 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131976638) has the molecular formula C45H53ClF3N5O6S3 and a molecular weight of 948.60 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 131976638
• Molecular Formula: C45H53ClF3N5O6S3
• Molecular Weight: 948.60 g/mol
• Exact Mass: 947.28
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCCC2)cc1
• InChI: InChI=1S/C45H53ClF3N5O6S3/c46-36-16-12-33(13-17-36)41-11-6-1-3-8-35(41)31-50-23-24-51-37-18-14-34(15-19-37)44(55)53-63(58,59)40-20-21-42(43(30-40)62(56,57)45(47,48)49)52-38(32-61-39-9-4-2-5-10-39)22-26-54-25-7-28-60-29-27-54/h2,4-5,9-10,12-21,30,38,50-52H,1,3,6-8,11,22-29,31-32H2,(H,53,55)/t38-/m1/s1
• InChIKey: GKKMGYQFBGTPCB-KXQOOQHDSA-N
• XLogP: 8.86
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.60
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131976638) is 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCCC2)cc1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is GKKMGYQFBGTPCB-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H53ClF3N5O6S3/c46-36-16-12-33(13-17-36)41-11-6-1-3-8-35(41)31-50-23-24-51-37-18-14-34(15-19-37)44(55)53-63(58,59)40-20-21-42(43(30-40)62(56,57)45(47,48)49)52-38(32-61-39-9-4-2-5-10-39)22-26-54-25-7-28-60-29-27-54/h2,4-5,9-10,12-21,30,38,50-52H,1,3,6-8,11,22-29,31-32H2,(H,53,55)/t38-/m1/s1.

What are the key properties of 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 948.60 g/mol, XLogP of 8.86, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).