N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide

C13H19ClN2O3S — CID 115663123

IUPACN-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide
SMILESCc1cc(Cl)cc(NS(=O)(=O)N2CCCCCC2)c1O
InChIInChI=1S/C13H19ClN2O3S/c1-10-8-11(14)9-12(13(10)17)15-20(18,19)16-6-4-2-3-5-7-16/h8-9,15,17H,2-7H2,1H3
InChIKeyDDWKPBLQGRJLHR-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.89
Rot. Bonds3

About N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide

N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide (PubChem CID 115663123) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide
PubChem CID115663123
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC NameN-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide
SMILESCc1cc(Cl)cc(NS(=O)(=O)N2CCCCCC2)c1O
InChIInChI=1S/C13H19ClN2O3S/c1-10-8-11(14)9-12(13(10)17)15-20(18,19)16-6-4-2-3-5-7-16/h8-9,15,17H,2-7H2,1H3
InChIKeyDDWKPBLQGRJLHR-UHFFFAOYSA-N
XLogP2.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 167940996
N-(2-hydroxy-5-methylphenyl)pyrrolidine-1-sulfonamide
CID 54936857
N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
CID 103144757
N-(5-bromo-2-methylphenyl)piperidine-1-sulfonamide
CID 43806682
N-(5-bromo-4-fluoro-2-methylphenyl)piperidine-1-sulfonamide
CID 107592686
N-(3-amino-2,4-dimethylphenyl)piperidine-1-sulfonamide
CID 54880821
3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
CID 62105771
N-(4-chloro-2-methylphenyl)morpholine-4-sulfonamide
CID 110706024
N-(2-methyl-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132651
N-(5-chloro-2-hydroxy-3-methylphenyl)-2-methylpyrazole-3-sulfonamide
CID 115663120
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
N-(2,5-dihydroxyphenyl)pyrrolidine-1-sulfonamide
CID 154467539

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide?
The IUPAC name of N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide (CID 115663123) is N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide?
The canonical SMILES for N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide is Cc1cc(Cl)cc(NS(=O)(=O)N2CCCCCC2)c1O.
What is the InChIKey of N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide?
The InChIKey is DDWKPBLQGRJLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-10-8-11(14)9-12(13(10)17)15-20(18,19)16-6-4-2-3-5-7-16/h8-9,15,17H,2-7H2,1H3.
What are the key properties of N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide?
N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide has a molecular weight of 318.83 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxy-3-methylphenyl)azepane-1-sulfonamide is sourced from PubChem (CID 115663123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).