3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide

C31H33ClN4O6S — CID 46371960

About 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide

3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide (PubChem CID 46371960) has the molecular formula C31H33ClN4O6S and a molecular weight of 625.15 g/mol. Its IUPAC name is 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide
• PubChem CID: 46371960
• Molecular Formula: C31H33ClN4O6S
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.18
• IUPAC Name: 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide
• SMILES: O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(Cl)c2)c1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C31H33ClN4O6S/c32-24-3-1-4-25(17-24)43(39,40)33-26-16-22(30(38)34-11-9-31(10-12-34)41-13-14-42-31)7-8-28(26)35-18-21-15-23(20-35)27-5-2-6-29(37)36(27)19-21/h1-8,16-17,21,23,33H,9-15,18-20H2
• InChIKey: UAJAPDYYGXECML-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide (CID 46371960) is 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide is O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2cccc(Cl)c2)c1)N1CCC2(CC1)OCCO2.

What is the InChIKey of 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide?

The InChIKey is UAJAPDYYGXECML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O6S/c32-24-3-1-4-25(17-24)43(39,40)33-26-16-22(30(38)34-11-9-31(10-12-34)41-13-14-42-31)7-8-28(26)35-18-21-15-23(20-35)27-5-2-6-29(37)36(27)19-21/h1-8,16-17,21,23,33H,9-15,18-20H2.

What are the key properties of 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide?

3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide has a molecular weight of 625.15 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46371960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).