N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide

C21H14FNO5S2 — CID 3629326

IUPACN-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESCc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccccc1)c1ccc2oc(=O)sc2c1
InChIInChI=1S/C21H14FNO5S2/c1-13-11-15(22)7-10-19(13)30(26,27)23(20(24)14-5-3-2-4-6-14)16-8-9-17-18(12-16)29-21(25)28-17/h2-12H,1H3
InChIKeyOZMRRJZDERWSBT-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.34
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide

N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (PubChem CID 3629326) has the molecular formula C21H14FNO5S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
PubChem CID3629326
Molecular FormulaC21H14FNO5S2
Molecular Weight443.48 g/mol
Exact Mass443.03
IUPAC NameN-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESCc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccccc1)c1ccc2oc(=O)sc2c1
InChIInChI=1S/C21H14FNO5S2/c1-13-11-15(22)7-10-19(13)30(26,27)23(20(24)14-5-3-2-4-6-14)16-8-9-17-18(12-16)29-21(25)28-17/h2-12H,1H3
InChIKeyOZMRRJZDERWSBT-UHFFFAOYSA-N
XLogP4.34
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 5151513
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 11842190
phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate
CID 3650956
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 5051207
N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
CID 4521514
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513
N-(2,4-difluorophenyl)sulfonyl-N-(4-methoxyphenyl)benzamide
CID 126615373
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 18560654
N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 5045584

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (CID 3629326) is N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is Cc1cc(F)ccc1S(=O)(=O)N(C(=O)c1ccccc1)c1ccc2oc(=O)sc2c1.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The InChIKey is OZMRRJZDERWSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO5S2/c1-13-11-15(22)7-10-19(13)30(26,27)23(20(24)14-5-3-2-4-6-14)16-8-9-17-18(12-16)29-21(25)28-17/h2-12H,1H3.
What are the key properties of N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide has a molecular weight of 443.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is sourced from PubChem (CID 3629326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).