N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide

C47H53Cl2F2N5O6S3 — CID 87509123

About N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide

N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 87509123) has the molecular formula C47H53Cl2F2N5O6S3 and a molecular weight of 989.07 g/mol. Its IUPAC name is N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 87509123
• Molecular Formula: C47H53Cl2F2N5O6S3
• Molecular Weight: 989.07 g/mol
• Exact Mass: 987.25
• IUPAC Name: N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC3CC2CO3)CSc2ccccc2)c(Cl)c1S(=O)(=O)C(F)F)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCC3)CC2)cc1
• InChI: InChI=1S/C47H53Cl2F2N5O6S3/c48-35-15-11-32(12-16-35)41-10-6-1-3-7-34(41)28-54-23-25-55(26-24-54)37-17-13-33(14-18-37)46(57)53-65(60,61)43-20-19-42(44(49)45(43)64(58,59)47(50)51)52-36(31-63-40-8-4-2-5-9-40)21-22-56-29-39-27-38(56)30-62-39/h2,4-5,8-9,11-20,36,38-39,47,52H,1,3,6-7,10,21-31H2,(H,53,57)/t36-,38?,39?/m1/s1
• InChIKey: MSPYIZVYAKZKDU-BFAPMOEGSA-N
• XLogP: 9.08
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.07
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide (CID 87509123) is N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CC3CC2CO3)CSc2ccccc2)c(Cl)c1S(=O)(=O)C(F)F)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCC3)CC2)cc1.

What is the InChIKey of N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is MSPYIZVYAKZKDU-BFAPMOEGSA-N. The full InChI is InChI=1S/C47H53Cl2F2N5O6S3/c48-35-15-11-32(12-16-35)41-10-6-1-3-7-34(41)28-54-23-25-55(26-24-54)37-17-13-33(14-18-37)46(57)53-65(60,61)43-20-19-42(44(49)45(43)64(58,59)47(50)51)52-36(31-63-40-8-4-2-5-9-40)21-22-56-29-39-27-38(56)30-62-39/h2,4-5,8-9,11-20,36,38-39,47,52H,1,3,6-7,10,21-31H2,(H,53,57)/t36-,38?,39?/m1/s1.

What are the key properties of N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide?

N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 989.07 g/mol, XLogP of 9.08, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-(difluoromethylsulfonyl)-4-[[(2R)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 87509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).