N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide

C26H22ClNO5S — CID 19212567

IUPACN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide
SMILESCCCCc1ccc(N(C(=O)c2cc3ccccc3oc2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO5S/c1-2-3-6-18-9-13-21(14-10-18)28(34(31,32)22-15-11-20(27)12-16-22)25(29)23-17-19-7-4-5-8-24(19)33-26(23)30/h4-5,7-17H,2-3,6H2,1H3
InChIKeyMXGMPRROJNOEFJ-UHFFFAOYSA-N
MW495.98 g/mol
LogP5.82
Rot. Bonds7

About N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide

N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide (PubChem CID 19212567) has the molecular formula C26H22ClNO5S and a molecular weight of 495.98 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide
PubChem CID19212567
Molecular FormulaC26H22ClNO5S
Molecular Weight495.98 g/mol
Exact Mass495.09
IUPAC NameN-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide
SMILESCCCCc1ccc(N(C(=O)c2cc3ccccc3oc2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO5S/c1-2-3-6-18-9-13-21(14-10-18)28(34(31,32)22-15-11-20(27)12-16-22)25(29)23-17-19-7-4-5-8-24(19)33-26(23)30/h4-5,7-17H,2-3,6H2,1H3
InChIKeyMXGMPRROJNOEFJ-UHFFFAOYSA-N
XLogP5.82
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide 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 N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide (CID 19212567) is N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide is CCCCc1ccc(N(C(=O)c2cc3ccccc3oc2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide?
The InChIKey is MXGMPRROJNOEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5S/c1-2-3-6-18-9-13-21(14-10-18)28(34(31,32)22-15-11-20(27)12-16-22)25(29)23-17-19-7-4-5-8-24(19)33-26(23)30/h4-5,7-17H,2-3,6H2,1H3.
What are the key properties of N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide?
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide has a molecular weight of 495.98 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 19212567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).