5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide

C17H18ClN3O3S — CID 54398743

IUPAC5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide
SMILESCC=CCN(NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H18ClN3O3S/c1-2-3-11-21(14-7-5-4-6-8-14)20-17(22)13-9-10-15(18)16(12-13)25(19,23)24/h2-10,12H,11H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeyVLWQHRATQFFWCN-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.71
Rot. Bonds6

About 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide

5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide (PubChem CID 54398743) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide
PubChem CID54398743
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide
SMILESCC=CCN(NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H18ClN3O3S/c1-2-3-11-21(14-7-5-4-6-8-14)20-17(22)13-9-10-15(18)16(12-13)25(19,23)24/h2-10,12H,11H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeyVLWQHRATQFFWCN-UHFFFAOYSA-N
XLogP2.71
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(dimethylaminocarbamoyl)benzenesulfonamide;hydrochloride
CID 174942395
4-chloro-N-methyl-3-sulfamoylbenzamide
CID 60637185
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-sulfamoylbenzamide
CID 70598414
4-chloro-N-(3-ethylpentan-3-yl)-3-sulfamoylbenzamide
CID 65380198
(2S)-2-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-phenylacetic acid
CID 71458070
N'-benzyl-3-chloro-4-hydroxy-N'-phenylbenzohydrazide
CID 75479031
4-chloro-3-sulfamoyl-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79360203
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
5-(benzamidocarbamoyl)-2-chloro-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 26591753
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-propylbenzamide
CID 32736718
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
N-(4-tert-butylphenyl)-4-chloro-3-sulfamoylbenzamide
CID 9413612

Frequently Asked Questions

What is the IUPAC name of 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide (CID 54398743) is 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide is CC=CCN(NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide?
The InChIKey is VLWQHRATQFFWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-2-3-11-21(14-7-5-4-6-8-14)20-17(22)13-9-10-15(18)16(12-13)25(19,23)24/h2-10,12H,11H2,1H3,(H,20,22)(H2,19,23,24).
What are the key properties of 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide?
5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide has a molecular weight of 379.87 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-but-2-enylanilino)carbamoyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 54398743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).