5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide

C14H23BrN2O3S — CID 106249898

IUPAC5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide
SMILESCCC(CC)(CO)CNS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C14H23BrN2O3S/c1-4-14(5-2,9-18)8-17-21(19,20)13-7-12(16)11(15)6-10(13)3/h6-7,17-18H,4-5,8-9,16H2,1-3H3
InChIKeyNGPVNKCGFNQWND-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.42
Rot. Bonds7

About 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide

5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide (PubChem CID 106249898) has the molecular formula C14H23BrN2O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide
PubChem CID106249898
Molecular FormulaC14H23BrN2O3S
Molecular Weight379.32 g/mol
Exact Mass378.06
IUPAC Name5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide
SMILESCCC(CC)(CO)CNS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C14H23BrN2O3S/c1-4-14(5-2,9-18)8-17-21(19,20)13-7-12(16)11(15)6-10(13)3/h6-7,17-18H,4-5,8-9,16H2,1-3H3
InChIKeyNGPVNKCGFNQWND-UHFFFAOYSA-N
XLogP2.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-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

5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420
N-[2-ethyl-2-(hydroxymethyl)butyl]-2,5-dimethylbenzenesulfonamide
CID 103844815
2-amino-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-methoxybenzenesulfonamide
CID 106250052
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 114625611
2-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-N,N-diethylacetamide
CID 114626087
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
5-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 106165792
5-amino-N-(2,3-dihydroxy-2-methylpropyl)-2-fluoro-4-methylbenzenesulfonamide
CID 66168567
5-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
5-amino-4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 114625986
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-3-ethylurea
CID 114626310

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide (CID 106249898) is 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide is CCC(CC)(CO)CNS(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide?
The InChIKey is NGPVNKCGFNQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O3S/c1-4-14(5-2,9-18)8-17-21(19,20)13-7-12(16)11(15)6-10(13)3/h6-7,17-18H,4-5,8-9,16H2,1-3H3.
What are the key properties of 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide has a molecular weight of 379.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106249898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).