4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide

C10H13BrClNO3S — CID 50876317

IUPAC4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCO)c(Cl)cc1Br
InChIInChI=1S/C10H13BrClNO3S/c1-7-5-10(9(12)6-8(7)11)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4H2,1H3
InChIKeyJYKQICJDIVAFPJ-UHFFFAOYSA-N
MW342.64 g/mol
LogP2.07
Rot. Bonds5

About 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide

4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide (PubChem CID 50876317) has the molecular formula C10H13BrClNO3S and a molecular weight of 342.64 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
PubChem CID50876317
Molecular FormulaC10H13BrClNO3S
Molecular Weight342.64 g/mol
Exact Mass340.95
IUPAC Name4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCO)c(Cl)cc1Br
InChIInChI=1S/C10H13BrClNO3S/c1-7-5-10(9(12)6-8(7)11)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4H2,1H3
InChIKeyJYKQICJDIVAFPJ-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.64
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-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-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
CID 50876872
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
N-(3-aminopropyl)-2-chloro-4-fluoro-5-methylbenzenesulfonamide;hydrochloride
CID 119962035
2,5-dichloro-N-dodecyl-4-methylbenzenesulfonamide
CID 59079350
5-amino-2-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 106140140
2,4-dichloro-5-methyl-N-(3-propoxypropyl)benzenesulfonamide
CID 3830031
5-amino-2-chloro-4-fluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316367
2,4-dichloro-3-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 103088486
2-chloro-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 165483617
5-amino-2-chloro-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324554
4-amino-2-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316375
3-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 103918364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide (CID 50876317) is 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCO)c(Cl)cc1Br.
What is the InChIKey of 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide?
The InChIKey is JYKQICJDIVAFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO3S/c1-7-5-10(9(12)6-8(7)11)17(15,16)13-3-2-4-14/h5-6,13-14H,2-4H2,1H3.
What are the key properties of 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide?
4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide has a molecular weight of 342.64 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 50876317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).