N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide

C15H12ClNO6S2 — CID 7730197

IUPACN-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)cc1OC
InChIInChI=1S/C15H12ClNO6S2/c1-21-11-4-3-9(7-12(11)22-2)25(19,20)17-8-5-10(16)14-13(6-8)24-15(18)23-14/h3-7,17H,1-2H3
InChIKeyXGCIDBYZGHKFLQ-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.33
Rot. Bonds5

About N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide

N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 7730197) has the molecular formula C15H12ClNO6S2 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide
PubChem CID7730197
Molecular FormulaC15H12ClNO6S2
Molecular Weight401.85 g/mol
Exact Mass400.98
IUPAC NameN-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)cc1OC
InChIInChI=1S/C15H12ClNO6S2/c1-21-11-4-3-9(7-12(11)22-2)25(19,20)17-8-5-10(16)14-13(6-8)24-15(18)23-14/h3-7,17H,1-2H3
InChIKeyXGCIDBYZGHKFLQ-UHFFFAOYSA-N
XLogP3.33
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

Analyze N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide 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-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
4-chloro-N-(3,5-dimethylphenyl)-3-methoxybenzenesulfonamide
CID 15944074
N-(3-aminophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17217527
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962046
3-chloro-4-methoxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 110350533
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2946507
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
N-[3-(methanesulfonamido)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 25331173
3,4-dimethoxy-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532732

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide (CID 7730197) is N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc(=O)sc3c2)cc1OC.
What is the InChIKey of N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is XGCIDBYZGHKFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6S2/c1-21-11-4-3-9(7-12(11)22-2)25(19,20)17-8-5-10(16)14-13(6-8)24-15(18)23-14/h3-7,17H,1-2H3.
What are the key properties of N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide?
N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 401.85 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-2-oxo-1,3-benzoxathiol-5-yl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 7730197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).