3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide

C21H17BrClN3O3S — CID 2332257

IUPAC3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESC=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1Br
InChIInChI=1S/C21H17BrClN3O3S/c1-14(19-7-2-3-8-20(19)22)24-25-21(27)15-5-4-6-18(13-15)30(28,29)26-17-11-9-16(23)10-12-17/h2-13,24,26H,1H2,(H,25,27)
InChIKeyZYRVZUBUINLJGY-UHFFFAOYSA-N
MW506.81 g/mol
LogP4.81
Rot. Bonds7

About 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide

3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 2332257) has the molecular formula C21H17BrClN3O3S and a molecular weight of 506.81 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID2332257
Molecular FormulaC21H17BrClN3O3S
Molecular Weight506.81 g/mol
Exact Mass504.99
IUPAC Name3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
SMILESC=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1Br
InChIInChI=1S/C21H17BrClN3O3S/c1-14(19-7-2-3-8-20(19)22)24-25-21(27)15-5-4-6-18(13-15)30(28,29)26-17-11-9-16(23)10-12-17/h2-13,24,26H,1H2,(H,25,27)
InChIKeyZYRVZUBUINLJGY-UHFFFAOYSA-N
XLogP4.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.81
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[[(2-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642847
N-(4-chlorophenyl)-3-[[(3-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24642831
3-(benzamidocarbamoyl)-N-(4-bromophenyl)benzenesulfonamide
CID 27555836
N-(4-bromophenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 1087366
N-(4-chlorophenyl)-3-[(cyclopropanecarbonylamino)carbamoyl]benzenesulfonamide
CID 24642864
3-[(1,3-benzothiazole-6-carbonylamino)carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 24642868
N-(4-chlorophenyl)-3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]benzenesulfonamide
CID 25488156
3-[(4-chlorophenyl)sulfamoyl]-N-ethylbenzamide
CID 26637971
3-[(4-chlorophenyl)sulfamoyl]-N-(2,6-dichlorophenyl)benzamide
CID 2308611
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550
N-(4-acetylphenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 26663686
3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2518308

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide (CID 2332257) is 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide is C=C(NNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1Br.
What is the InChIKey of 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is ZYRVZUBUINLJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O3S/c1-14(19-7-2-3-8-20(19)22)24-25-21(27)15-5-4-6-18(13-15)30(28,29)26-17-11-9-16(23)10-12-17/h2-13,24,26H,1H2,(H,25,27).
What are the key properties of 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide?
3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 506.81 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)ethenylamino]carbamoyl]-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 2332257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).