N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide

C20H22ClN3O4S — CID 55862592

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-2-12-23-29(27,28)18-6-3-5-15(14-18)20(26)22-13-4-7-19(25)24-17-10-8-16(21)9-11-17/h2-3,5-6,8-11,14,23H,1,4,7,12-13H2,(H,22,26)(H,24,25)
InChIKeyMANKJWWVEHQKOF-UHFFFAOYSA-N
MW435.93 g/mol
LogP2.95
Rot. Bonds10

About N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide

N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 55862592) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID55862592
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN3O4S/c1-2-12-23-29(27,28)18-6-3-5-15(14-18)20(26)22-13-4-7-19(25)24-17-10-8-16(21)9-11-17/h2-3,5-6,8-11,14,23H,1,4,7,12-13H2,(H,22,26)(H,24,25)
InChIKeyMANKJWWVEHQKOF-UHFFFAOYSA-N
XLogP2.95
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55862340
N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55844311
N-(3-phenylsulfanylpropyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 38570641
N-(cyclopropylmethyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 46541925
3-(prop-2-enylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109062412
N,N'-bis[4-(prop-2-enylsulfamoyl)phenyl]nonanediamide
CID 4930373
N-(3-methylsulfonylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9071953
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
N-(4-chlorophenyl)-2-fluoro-5-(prop-2-enylsulfamoyl)benzamide
CID 4085582
3-[(4-chlorophenyl)sulfamoyl]-N-ethylbenzamide
CID 26637971
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
N-[4-(2-methoxyethoxy)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 46442034

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide (CID 55862592) is N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is MANKJWWVEHQKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-2-12-23-29(27,28)18-6-3-5-15(14-18)20(26)22-13-4-7-19(25)24-17-10-8-16(21)9-11-17/h2-3,5-6,8-11,14,23H,1,4,7,12-13H2,(H,22,26)(H,24,25).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 435.93 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 55862592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).