4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

C36H52ClN5O4S2 — CID 139492971

About 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (PubChem CID 139492971) has the molecular formula C36H52ClN5O4S2 and a molecular weight of 718.43 g/mol. Its IUPAC name is 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
• PubChem CID: 139492971
• Molecular Formula: C36H52ClN5O4S2
• Molecular Weight: 718.43 g/mol
• Exact Mass: 717.31
• IUPAC Name: 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-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)N2CC=C(c3ccccc3Cl)CC2)C1
• InChI: InChI=1S/C36H52ClN5O4S2/c1-30-27-41(47(43,44)34-17-15-33(16-18-34)38(2)3)23-9-21-39(29-31-11-5-4-6-12-31)22-10-24-42(28-30)48(45,46)40-25-19-32(20-26-40)35-13-7-8-14-36(35)37/h7-8,13-19,31H,1,4-6,9-12,20-29H2,2-3H3
• InChIKey: IBLVHFWZYVZWRF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 84.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.43
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (CID 139492971) is 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-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-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-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)N2CC=C(c3ccccc3Cl)CC2)C1.

What is the InChIKey of 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

The InChIKey is IBLVHFWZYVZWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52ClN5O4S2/c1-30-27-41(47(43,44)34-17-15-33(16-18-34)38(2)3)23-9-21-39(29-31-11-5-4-6-12-31)22-10-24-42(28-30)48(45,46)40-25-19-32(20-26-40)35-13-7-8-14-36(35)37/h7-8,13-19,31H,1,4-6,9-12,20-29H2,2-3H3.

What are the key properties of 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?

4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline has a molecular weight of 718.43 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139492971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).