phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate

C25H16FNO6S2 — CID 3650956

IUPACphenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate
SMILESCc1cc(F)ccc1S(=O)(=O)N(C(=O)Oc1ccccc1)c1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C25H16FNO6S2/c1-15-13-16(26)11-12-22(15)35(30,31)27(24(28)32-17-7-3-2-4-8-17)20-14-21-23(33-25(29)34-21)19-10-6-5-9-18(19)20/h2-14H,1H3
InChIKeyZBIXRIYGSSESAS-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.85
Rot. Bonds4

About phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate

phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate (PubChem CID 3650956) has the molecular formula C25H16FNO6S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate
PubChem CID3650956
Molecular FormulaC25H16FNO6S2
Molecular Weight509.54 g/mol
Exact Mass509.04
IUPAC Namephenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate
SMILESCc1cc(F)ccc1S(=O)(=O)N(C(=O)Oc1ccccc1)c1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C25H16FNO6S2/c1-15-13-16(26)11-12-22(15)35(30,31)27(24(28)32-17-7-3-2-4-8-17)20-14-21-23(33-25(29)34-21)19-10-6-5-9-18(19)20/h2-14H,1H3
InChIKeyZBIXRIYGSSESAS-UHFFFAOYSA-N
XLogP5.85
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate 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-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 5045584
N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3629326
N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide
CID 22332150
[4-[butanoyl-(4-fluoro-2-methylphenyl)sulfonylamino]phenyl] butanoate
CID 1296905
4-fluoro-N,2-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606895
(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
CID 71331178
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
4-fluoro-2-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609122
4-fluoro-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47148979
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(2,4-difluorophenyl)sulfonyl-N-(4-methoxyphenyl)benzamide
CID 126615373

Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate?
The IUPAC name of phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate (CID 3650956) is phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate.
What is the SMILES notation for phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate?
The canonical SMILES for phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate is Cc1cc(F)ccc1S(=O)(=O)N(C(=O)Oc1ccccc1)c1cc2sc(=O)oc2c2ccccc12.
What is the InChIKey of phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate?
The InChIKey is ZBIXRIYGSSESAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FNO6S2/c1-15-13-16(26)11-12-22(15)35(30,31)27(24(28)32-17-7-3-2-4-8-17)20-14-21-23(33-25(29)34-21)19-10-6-5-9-18(19)20/h2-14H,1H3.
What are the key properties of phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate?
phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate has a molecular weight of 509.54 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate is sourced from PubChem (CID 3650956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).