3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide

C17H18BrNO3S — CID 39703790

IUPAC3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NC(C)(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO3S/c1-12(20)13-5-4-6-16(11-13)23(21,22)19-17(2,3)14-7-9-15(18)10-8-14/h4-11,19H,1-3H3
InChIKeyPFEMUUXEMPCJIS-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.87
Rot. Bonds5

About 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide

3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide (PubChem CID 39703790) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide
PubChem CID39703790
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NC(C)(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO3S/c1-12(20)13-5-4-6-16(11-13)23(21,22)19-17(2,3)14-7-9-15(18)10-8-14/h4-11,19H,1-3H3
InChIKeyPFEMUUXEMPCJIS-UHFFFAOYSA-N
XLogP3.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
4-bromo-N-[3-(tert-butylsulfamoyl)phenyl]benzamide
CID 25445720
methyl (2S)-2-[(3-acetylphenyl)sulfonylamino]-2-methylbutanoate
CID 94815589
3-acetyl-N-(1-amino-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 115310619
3-acetyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8778291
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
3-acetyl-N-(3,3-dimethyl-2-oxobutyl)benzenesulfonamide
CID 64994049
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
3-acetyl-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
CID 8795583
3-acetyl-N-(4-bromo-2-pyridinyl)benzenesulfonamide
CID 102671942
N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 39703771

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide (CID 39703790) is 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NC(C)(C)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide?
The InChIKey is PFEMUUXEMPCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12(20)13-5-4-6-16(11-13)23(21,22)19-17(2,3)14-7-9-15(18)10-8-14/h4-11,19H,1-3H3.
What are the key properties of 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide?
3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide has a molecular weight of 396.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(4-bromophenyl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 39703790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).