5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide

C35H31N3O5S — CID 54007379

IUPAC5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ccc(C#N)cn1
InChIInChI=1S/C35H31N3O5S/c1-38(44(41,42)30-18-15-26(22-36)23-37-30)29-14-8-13-28(19-29)31(27-16-17-27)32-33(39)35(43-34(32)40,20-24-9-4-2-5-10-24)21-25-11-6-3-7-12-25/h2-15,18-19,23,27,31-32H,16-17,20-21H2,1H3
InChIKeyKPVNCAOWWOHUCK-UHFFFAOYSA-N
MW605.72 g/mol
LogP5.24
Rot. Bonds10

About 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide

5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide (PubChem CID 54007379) has the molecular formula C35H31N3O5S and a molecular weight of 605.72 g/mol. Its IUPAC name is 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide
PubChem CID54007379
Molecular FormulaC35H31N3O5S
Molecular Weight605.72 g/mol
Exact Mass605.20
IUPAC Name5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ccc(C#N)cn1
InChIInChI=1S/C35H31N3O5S/c1-38(44(41,42)30-18-15-26(22-36)23-37-30)29-14-8-13-28(19-29)31(27-16-17-27)32-33(39)35(43-34(32)40,20-24-9-4-2-5-10-24)21-25-11-6-3-7-12-25/h2-15,18-19,23,27,31-32H,16-17,20-21H2,1H3
InChIKeyKPVNCAOWWOHUCK-UHFFFAOYSA-N
XLogP5.24
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
The IUPAC name of 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide (CID 54007379) is 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
The canonical SMILES for 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide is CN(c1cccc(C(C2CC2)C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1)S(=O)(=O)c1ccc(C#N)cn1.
What is the InChIKey of 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
The InChIKey is KPVNCAOWWOHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O5S/c1-38(44(41,42)30-18-15-26(22-36)23-37-30)29-14-8-13-28(19-29)31(27-16-17-27)32-33(39)35(43-34(32)40,20-24-9-4-2-5-10-24)21-25-11-6-3-7-12-25/h2-15,18-19,23,27,31-32H,16-17,20-21H2,1H3.
What are the key properties of 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide?
5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide has a molecular weight of 605.72 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]phenyl]-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 54007379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).