N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide

C52H66ClF3N6O5S3 — CID 172546512

About N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide

N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide (PubChem CID 172546512) has the molecular formula C52H66ClF3N6O5S3 and a molecular weight of 1043.78 g/mol. Its IUPAC name is N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide
• PubChem CID: 172546512
• Molecular Formula: C52H66ClF3N6O5S3
• Molecular Weight: 1043.78 g/mol
• Exact Mass: 1042.39
• IUPAC Name: N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCN(C(C)(C)C)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C52H66ClF3N6O5S3/c1-50(2,3)62-32-29-59(30-33-62)27-23-42(37-68-44-10-7-6-8-11-44)57-47-21-20-45(34-48(47)69(64,65)52(54,55)56)70(66,67)58-49(63)39-14-18-43(19-15-39)61-26-9-25-60(28-31-61)36-40-35-51(4,5)24-22-46(40)38-12-16-41(53)17-13-38/h6-8,10-21,34,42,57H,9,22-33,35-37H2,1-5H3,(H,58,63)
• InChIKey: KDVYPJHFOPPEMD-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.78
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide?

The IUPAC name of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide (CID 172546512) is N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide.

What is the SMILES notation for N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide?

The canonical SMILES for N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCN(C(C)(C)C)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide?

The InChIKey is KDVYPJHFOPPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66ClF3N6O5S3/c1-50(2,3)62-32-29-59(30-33-62)27-23-42(37-68-44-10-7-6-8-11-44)57-47-21-20-45(34-48(47)69(64,65)52(54,55)56)70(66,67)58-49(63)39-14-18-43(19-15-39)61-26-9-25-60(28-31-61)36-40-35-51(4,5)24-22-46(40)38-12-16-41(53)17-13-38/h6-8,10-21,34,42,57H,9,22-33,35-37H2,1-5H3,(H,58,63).

What are the key properties of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide?

N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide has a molecular weight of 1043.78 g/mol, XLogP of 10.31, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 172546512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).