4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C48H55ClF3N5O5S3 — CID 87325280

About 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 87325280) has the molecular formula C48H55ClF3N5O5S3 and a molecular weight of 970.65 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 87325280
• Molecular Formula: C48H55ClF3N5O5S3
• Molecular Weight: 970.65 g/mol
• Exact Mass: 969.30
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN(CC2CC2)C2CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1
• InChI: InChI=1S/C48H55ClF3N5O5S3/c49-38-16-12-35(13-17-38)44-9-5-4-6-37(44)32-55-26-28-56(29-27-55)40-18-14-36(15-19-40)47(58)54-65(61,62)43-22-23-45(46(30-43)64(59,60)48(50,51)52)53-39(33-63-42-7-2-1-3-8-42)24-25-57(41-20-21-41)31-34-10-11-34/h1-3,7-8,12-19,22-23,30,34,39,41,53H,4-6,9-11,20-21,24-29,31-33H2,(H,54,58)/t39-/m1/s1
• InChIKey: XKERQAOTKRLOEA-LDLOPFEMSA-N
• XLogP: 9.74
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.65
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 87325280) is 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN(CC2CC2)C2CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is XKERQAOTKRLOEA-LDLOPFEMSA-N. The full InChI is InChI=1S/C48H55ClF3N5O5S3/c49-38-16-12-35(13-17-38)44-9-5-4-6-37(44)32-55-26-28-56(29-27-55)40-18-14-36(15-19-40)47(58)54-65(61,62)43-22-23-45(46(30-43)64(59,60)48(50,51)52)53-39(33-63-42-7-2-1-3-8-42)24-25-57(41-20-21-41)31-34-10-11-34/h1-3,7-8,12-19,22-23,30,34,39,41,53H,4-6,9-11,20-21,24-29,31-33H2,(H,54,58)/t39-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 970.65 g/mol, XLogP of 9.74, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[cyclopropyl(cyclopropylmethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 87325280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).