3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

About 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371736) has the molecular formula C32H35ClN4O4S and a molecular weight of 607.18 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

Compound Name	3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
PubChem CID	46371736
Molecular Formula	C32H35ClN4O4S
Molecular Weight	607.18 g/mol
Exact Mass	606.21
IUPAC Name	3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILES	O=C(NCCC1=CCCCC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChI	InChI=1S/C32H35ClN4O4S/c33-26-10-12-27(13-11-26)42(40,41)35-28-18-24(32(39)34-16-15-22-5-2-1-3-6-22)9-14-30(28)36-19-23-17-25(21-36)29-7-4-8-31(38)37(29)20-23/h4-5,7-14,18,23,25,35H,1-3,6,15-17,19-21H2,(H,34,39)
InChIKey	OOTWDVYYVWPCIK-UHFFFAOYSA-N
XLogP	5.55
TPSA	100.51 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371736) is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is O=C(NCCC1=CCCCC1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is OOTWDVYYVWPCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O4S/c33-26-10-12-27(13-11-26)42(40,41)35-28-18-24(32(39)34-16-15-22-5-2-1-3-6-22)9-14-30(28)36-19-23-17-25(21-36)29-7-4-8-31(38)37(29)20-23/h4-5,7-14,18,23,25,35H,1-3,6,15-17,19-21H2,(H,34,39).

What are the key properties of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 607.18 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).