3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide

C14H23BrN2O2S — CID 114379785

IUPAC3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C14H23BrN2O2S/c1-5-14(6-2,7-3)17-20(18,19)13-9-11(15)8-12(16)10(13)4/h8-9,17H,5-7,16H2,1-4H3
InChIKeyUWPYPVFFKLFYKT-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.59
Rot. Bonds6

About 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide

3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide (PubChem CID 114379785) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
PubChem CID114379785
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C14H23BrN2O2S/c1-5-14(6-2,7-3)17-20(18,19)13-9-11(15)8-12(16)10(13)4/h8-9,17H,5-7,16H2,1-4H3
InChIKeyUWPYPVFFKLFYKT-UHFFFAOYSA-N
XLogP3.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274860
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
5-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65206847
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-5-bromo-2-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 114380220
3-amino-5-bromo-N-(2,6-dimethylphenyl)-2-methylbenzenesulfonamide
CID 114378635
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 106006788
3-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 114380127

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide (CID 114379785) is 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide is CCC(CC)(CC)NS(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is UWPYPVFFKLFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-5-14(6-2,7-3)17-20(18,19)13-9-11(15)8-12(16)10(13)4/h8-9,17H,5-7,16H2,1-4H3.
What are the key properties of 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-ethylpentan-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).