5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide

C17H14BrClN2O3S — CID 30601811

IUPAC5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2Br)ccc1Cl
InChIInChI=1S/C17H14BrClN2O3S/c1-3-8-20-17(22)13-10-12(5-7-15(13)19)25(23,24)21-16-9-11(2)4-6-14(16)18/h1,4-7,9-10,21H,8H2,2H3,(H,20,22)
InChIKeyXZNNDRIHQFQKMY-UHFFFAOYSA-N
MW441.73 g/mol
LogP3.57
Rot. Bonds5

About 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide

5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide (PubChem CID 30601811) has the molecular formula C17H14BrClN2O3S and a molecular weight of 441.73 g/mol. Its IUPAC name is 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
PubChem CID30601811
Molecular FormulaC17H14BrClN2O3S
Molecular Weight441.73 g/mol
Exact Mass439.96
IUPAC Name5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2Br)ccc1Cl
InChIInChI=1S/C17H14BrClN2O3S/c1-3-8-20-17(22)13-10-12(5-7-15(13)19)25(23,24)21-16-9-11(2)4-6-14(16)18/h1,4-7,9-10,21H,8H2,2H3,(H,20,22)
InChIKeyXZNNDRIHQFQKMY-UHFFFAOYSA-N
XLogP3.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752
2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide
CID 32693294
[(2R)-oxolan-2-yl]methyl 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 25331653
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 98393705
N-(2-amino-5-methylphenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106605096
4-amino-3-bromo-N-(2-bromo-5-methylphenyl)benzenesulfonamide
CID 82761297
2-chloro-5-(2-phenoxyethylsulfamoyl)-N-prop-2-ynylbenzamide
CID 24633320
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 26500853
4-bromo-N-(2-bromo-5-methylphenyl)-2,6-dichlorobenzenesulfonamide
CID 82747202
benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166354431
N-(2-bromo-5-methylphenyl)-4-(ethylamino)benzenesulfonamide
CID 82750328
4-amino-3-bromo-N-(2-chloro-4-methylphenyl)benzenesulfonamide
CID 62058562

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide?
The IUPAC name of 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide (CID 30601811) is 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide?
The canonical SMILES for 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2Br)ccc1Cl.
What is the InChIKey of 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide?
The InChIKey is XZNNDRIHQFQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3S/c1-3-8-20-17(22)13-10-12(5-7-15(13)19)25(23,24)21-16-9-11(2)4-6-14(16)18/h1,4-7,9-10,21H,8H2,2H3,(H,20,22).
What are the key properties of 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide?
5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide has a molecular weight of 441.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 30601811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).