N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide

C44H51Cl2F2N5O6S3 — CID 131976333

About N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide (PubChem CID 131976333) has the molecular formula C44H51Cl2F2N5O6S3 and a molecular weight of 951.02 g/mol. Its IUPAC name is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide
• PubChem CID: 131976333
• Molecular Formula: C44H51Cl2F2N5O6S3
• Molecular Weight: 951.02 g/mol
• Exact Mass: 949.23
• IUPAC Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCCC2)cc1
• InChI: InChI=1S/C44H51Cl2F2N5O6S3/c45-35-15-11-32(12-16-35)40-10-6-1-3-7-34(40)30-49-22-23-50-36-17-13-33(14-18-36)43(54)52-62(57,58)39-19-20-41(42(29-39)61(55,56)44(46,47)48)51-37(21-24-53-25-27-59-28-26-53)31-60-38-8-4-2-5-9-38/h2,4-5,8-9,11-20,29,37,49-51H,1,3,6-7,10,21-28,30-31H2,(H,52,54)/t37-/m1/s1
• InChIKey: BLXVEUVQYCQSQO-DIPNUNPCSA-N
• XLogP: 8.74
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.02
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide?

The IUPAC name of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide (CID 131976333) is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide.

What is the SMILES notation for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide?

The canonical SMILES for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1ccc(NCCNCC2=C(c3ccc(Cl)cc3)CCCCC2)cc1.

What is the InChIKey of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide?

The InChIKey is BLXVEUVQYCQSQO-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H51Cl2F2N5O6S3/c45-35-15-11-32(12-16-35)40-10-6-1-3-7-34(40)30-49-22-23-50-36-17-13-33(14-18-36)43(54)52-62(57,58)39-19-20-41(42(29-39)61(55,56)44(46,47)48)51-37(21-24-53-25-27-59-28-26-53)31-60-38-8-4-2-5-9-38/h2,4-5,8-9,11-20,29,37,49-51H,1,3,6-7,10,21-28,30-31H2,(H,52,54)/t37-/m1/s1.

What are the key properties of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide?

N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide has a molecular weight of 951.02 g/mol, XLogP of 8.74, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide is sourced from PubChem (CID 131976333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).