2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide

C13H20BrNO2S — CID 115622947

IUPAC2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-9-6-7-12(11(14)8-9)18(16,17)15-10(2)13(3,4)5/h6-8,10,15H,1-5H3
InChIKeyYZMJRJKANPIKTE-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.47
Rot. Bonds3

About 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide

2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 115622947) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
PubChem CID115622947
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO2S/c1-9-6-7-12(11(14)8-9)18(16,17)15-10(2)13(3,4)5/h6-8,10,15H,1-5H3
InChIKeyYZMJRJKANPIKTE-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 113457653
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25043542
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
2-bromo-4-methyl-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 60732124
2-bromo-N-[1-(4-bromophenyl)ethyl]-4-methylbenzenesulfonamide
CID 60732136
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide (CID 115622947) is 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C(C)(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is YZMJRJKANPIKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-9-6-7-12(11(14)8-9)18(16,17)15-10(2)13(3,4)5/h6-8,10,15H,1-5H3.
What are the key properties of 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide?
2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 115622947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).