4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

C35H53ClN6O4S2 — CID 139492966

About 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (PubChem CID 139492966) has the molecular formula C35H53ClN6O4S2 and a molecular weight of 721.43 g/mol. Its IUPAC name is 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
• PubChem CID: 139492966
• Molecular Formula: C35H53ClN6O4S2
• Molecular Weight: 721.43 g/mol
• Exact Mass: 720.33
• IUPAC Name: 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
• SMILES: C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
• InChI: InChI=1S/C35H53ClN6O4S2/c1-30-27-41(47(43,44)35-16-14-33(15-17-35)37(2)3)20-8-18-38(29-31-10-5-4-6-11-31)19-9-21-42(28-30)48(45,46)40-24-22-39(23-25-40)34-13-7-12-32(36)26-34/h7,12-17,26,31H,1,4-6,8-11,18-25,27-29H2,2-3H3
• InChIKey: GBKZSPKJFYQEIF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (CID 139492966) is 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.

What is the InChIKey of 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The InChIKey is GBKZSPKJFYQEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53ClN6O4S2/c1-30-27-41(47(43,44)35-16-14-33(15-17-35)37(2)3)20-8-18-38(29-31-10-5-4-6-11-31)19-9-21-42(28-30)48(45,46)40-24-22-39(23-25-40)34-13-7-12-32(36)26-34/h7,12-17,26,31H,1,4-6,8-11,18-25,27-29H2,2-3H3.

What are the key properties of 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline has a molecular weight of 721.43 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139492966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).