4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide

C12H18BrNO2S — CID 54917653

IUPAC4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H18BrNO2S/c1-4-5-8-14(3)17(15,16)11-6-7-12(13)10(2)9-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDUTRGYZEGJKVQL-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.18
Rot. Bonds5

About 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide

4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide (PubChem CID 54917653) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
PubChem CID54917653
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H18BrNO2S/c1-4-5-8-14(3)17(15,16)11-6-7-12(13)10(2)9-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDUTRGYZEGJKVQL-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
4-bromo-N,3-dimethyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 63265210
4-bromo-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 62067489
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
N-butyl-4-iodo-N-methylbenzenesulfonamide
CID 4992197
3-[butyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791217
N-(3-aminopropyl)-4-bromo-3-fluoro-N-methylbenzenesulfonamide
CID 103829034
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
N,4-dibutyl-N-methylbenzenesulfonamide
CID 3736049
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide (CID 54917653) is 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide?
The InChIKey is DUTRGYZEGJKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-4-5-8-14(3)17(15,16)11-6-7-12(13)10(2)9-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide?
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 54917653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).