N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide

C11H15BrFNO2S — CID 114298374

IUPACN-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CBr)NS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C11H15BrFNO2S/c1-3-10(7-12)14-17(15,16)11-6-9(13)5-4-8(11)2/h4-6,10,14H,3,7H2,1-2H3
InChIKeyJDYRQFVSUBYNLB-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.59
Rot. Bonds5

About N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide

N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 114298374) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
PubChem CID114298374
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC NameN-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(CBr)NS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C11H15BrFNO2S/c1-3-10(7-12)14-17(15,16)11-6-9(13)5-4-8(11)2/h4-6,10,14H,3,7H2,1-2H3
InChIKeyJDYRQFVSUBYNLB-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromobutan-2-yl)-5-fluoro-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

N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
N-(4-chlorobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 83178892
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
N-(1-bromobutan-2-yl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089775
2-amino-4-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081228
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide (CID 114298374) is N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide is CCC(CBr)NS(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is JDYRQFVSUBYNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-3-10(7-12)14-17(15,16)11-6-9(13)5-4-8(11)2/h4-6,10,14H,3,7H2,1-2H3.
What are the key properties of N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide?
N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 324.22 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 114298374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).