N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide

C16H16BrNO3S — CID 112838604

IUPACN-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H16BrNO3S/c1-3-16(19)12-5-4-6-13(10-12)22(20,21)18-15-8-7-11(2)9-14(15)17/h4-10,18H,3H2,1-2H3
InChIKeyCDZRPEHNBGTXJZ-UHFFFAOYSA-N
MW382.28 g/mol
LogP4.15
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide

N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide (PubChem CID 112838604) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide
PubChem CID112838604
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC NameN-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H16BrNO3S/c1-3-16(19)12-5-4-6-13(10-12)22(20,21)18-15-8-7-11(2)9-14(15)17/h4-10,18H,3H2,1-2H3
InChIKeyCDZRPEHNBGTXJZ-UHFFFAOYSA-N
XLogP4.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-N-(2-bromo-4-methylphenyl)benzenesulfonamide
CID 26979454
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498995
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-[(2R)-pentan-2-yl]benzamide
CID 27232311
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 26500853
N-(2-bromo-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 2975037
N-(3,4-dimethylphenyl)-3-propanoylbenzenesulfonamide
CID 112838625
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045
3-[(but-1-en-2-ylamino)carbamoyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 2692226
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N,N-bis(2-methoxyethyl)benzamide
CID 43007132
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide (CID 112838604) is N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide?
The InChIKey is CDZRPEHNBGTXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-3-16(19)12-5-4-6-13(10-12)22(20,21)18-15-8-7-11(2)9-14(15)17/h4-10,18H,3H2,1-2H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide?
N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide has a molecular weight of 382.28 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 112838604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).