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

C42H49Cl2F2N5O5S3 — CID 131976536

About N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-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-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide (PubChem CID 131976536) has the molecular formula C42H49Cl2F2N5O5S3 and a molecular weight of 908.99 g/mol. Its IUPAC name is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-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-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide
• PubChem CID: 131976536
• Molecular Formula: C42H49Cl2F2N5O5S3
• Molecular Weight: 908.99 g/mol
• Exact Mass: 907.22
• IUPAC Name: N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCCCC3)cc2)cc1S(=O)(=O)C(F)(F)Cl
• InChI: InChI=1S/C42H49Cl2F2N5O5S3/c1-51(2)26-23-35(29-57-36-10-6-4-7-11-36)49-39-22-21-37(27-40(39)58(53,54)42(44,45)46)59(55,56)50-41(52)31-15-19-34(20-16-31)48-25-24-47-28-32-9-5-3-8-12-38(32)30-13-17-33(43)18-14-30/h4,6-7,10-11,13-22,27,35,47-49H,3,5,8-9,12,23-26,28-29H2,1-2H3,(H,50,52)/t35-/m1/s1
• InChIKey: NGYMRPCQLYYDME-PGUFJCEWSA-N
• XLogP: 8.97
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.99
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(dimethylamino)-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-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide (CID 131976536) is N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(NCCNCC3=C(c4ccc(Cl)cc4)CCCCC3)cc2)cc1S(=O)(=O)C(F)(F)Cl.

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

The InChIKey is NGYMRPCQLYYDME-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H49Cl2F2N5O5S3/c1-51(2)26-23-35(29-57-36-10-6-4-7-11-36)49-39-22-21-37(27-40(39)58(53,54)42(44,45)46)59(55,56)50-41(52)31-15-19-34(20-16-31)48-25-24-47-28-32-9-5-3-8-12-38(32)30-13-17-33(43)18-14-30/h4,6-7,10-11,13-22,27,35,47-49H,3,5,8-9,12,23-26,28-29H2,1-2H3,(H,50,52)/t35-/m1/s1.

What are the key properties of N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-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-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide has a molecular weight of 908.99 g/mol, XLogP of 8.97, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[2-[[2-(4-chlorophenyl)cyclohepten-1-yl]methylamino]ethylamino]benzamide is sourced from PubChem (CID 131976536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).