4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide

C12H18BrNO2S — CID 61060305

IUPAC4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2S/c1-10(2)8-9-14(3)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCYYFEXWIDYPGEO-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.12
Rot. Bonds5

About 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide

4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 61060305) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID61060305
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2S/c1-10(2)8-9-14(3)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyCYYFEXWIDYPGEO-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-4-methylpentyl)-4-bromo-N-methylbenzenesulfonamide;hydrochloride
CID 119992344
N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 61428753
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
6-amino-N-methyl-N-(3-methylbutyl)pyridine-3-sulfonamide
CID 62152603
4-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
3-[(4-bromophenyl)sulfonyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 54991645
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
CID 113320165
6-(ethylamino)-N-methyl-N-(3-methylbutyl)pyridine-3-sulfonamide
CID 62151361
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 61060305) is 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is CYYFEXWIDYPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-10(2)8-9-14(3)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 320.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 61060305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).