3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide

C16H18BrNO2S — CID 2551092

IUPAC3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCCc1ccc(CN(C)S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-3-13-7-9-14(10-8-13)12-18(2)21(19,20)16-6-4-5-15(17)11-16/h4-11H,3,12H2,1-2H3
InChIKeyXJAVSQQRDPTCOI-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.83
Rot. Bonds5

About 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide

3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 2551092) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID2551092
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCCc1ccc(CN(C)S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-3-13-7-9-14(10-8-13)12-18(2)21(19,20)16-6-4-5-15(17)11-16/h4-11H,3,12H2,1-2H3
InChIKeyXJAVSQQRDPTCOI-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105920
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
CID 80668985
3-bromo-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937738
3-bromo-N-(3-bromopropyl)-N-methylbenzenesulfonamide
CID 106441720
3-bromo-N-(cyclopropylmethyl)-N-methylbenzenesulfonamide
CID 60985680
3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61128007
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 47103944
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102
2-[(3-bromophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 9356234

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide (CID 2551092) is 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide is CCc1ccc(CN(C)S(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is XJAVSQQRDPTCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-3-13-7-9-14(10-8-13)12-18(2)21(19,20)16-6-4-5-15(17)11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide?
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 368.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 2551092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).