4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide

C25H24ClN3O4S — CID 2224804

IUPAC4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C25H24ClN3O4S/c1-4-14-27-25(31)19-9-5-6-10-22(19)28-24(30)18-12-13-20(26)23(15-18)34(32,33)29-21-11-7-8-16(2)17(21)3/h4-13,15,29H,1,14H2,2-3H3,(H,27,31)(H,28,30)
InChIKeyWWANMQIOTSTBJV-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.93
Rot. Bonds8

About 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide

4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide (PubChem CID 2224804) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
PubChem CID2224804
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C25H24ClN3O4S/c1-4-14-27-25(31)19-9-5-6-10-22(19)28-24(30)18-12-13-20(26)23(15-18)34(32,33)29-21-11-7-8-16(2)17(21)3/h4-13,15,29H,1,14H2,2-3H3,(H,27,31)(H,28,30)
InChIKeyWWANMQIOTSTBJV-UHFFFAOYSA-N
XLogP4.93
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Metolazone
CID 4170
4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide
CID 2228302
N-butyl-4-chloro-2-(cyclohexylamino)-5-sulfamoylbenzamide
CID 12698199
4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
CID 126508711
4-chloro-2-(cyclohexylamino)-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
CID 126507467
4-chloro-2-(cyclohexylamino)-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 126507592
2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide
CID 126507891
2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
CID 126507913
N-butyl-4-chloro-2-(cyclooctylamino)-5-sulfamoylbenzamide
CID 126507962
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
2-(benzylamino)-4-chloro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 126508531
(2R)-7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 6604352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide (CID 2224804) is 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide is C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1.
What is the InChIKey of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The InChIKey is WWANMQIOTSTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-4-14-27-25(31)19-9-5-6-10-22(19)28-24(30)18-12-13-20(26)23(15-18)34(32,33)29-21-11-7-8-16(2)17(21)3/h4-13,15,29H,1,14H2,2-3H3,(H,27,31)(H,28,30).
What are the key properties of 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide has a molecular weight of 498.00 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 2224804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).