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

C21H14ClNO5S2 — CID 3469254

IUPAC4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)cc1
InChIInChI=1S/C21H14ClNO5S2/c1-13-2-9-17(10-3-13)30(26,27)23(20(24)14-4-6-15(22)7-5-14)16-8-11-18-19(12-16)29-21(25)28-18/h2-12H,1H3
InChIKeyHZSNYCNXGRSBQC-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.85
Rot. Bonds4

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

4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (PubChem CID 3469254) has the molecular formula C21H14ClNO5S2 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
PubChem CID3469254
Molecular FormulaC21H14ClNO5S2
Molecular Weight459.93 g/mol
Exact Mass459.00
IUPAC Name4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)cc1
InChIInChI=1S/C21H14ClNO5S2/c1-13-2-9-17(10-3-13)30(26,27)23(20(24)14-4-6-15(22)7-5-14)16-8-11-18-19(12-16)29-21(25)28-18/h2-12H,1H3
InChIKeyHZSNYCNXGRSBQC-UHFFFAOYSA-N
XLogP4.85
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.85
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-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 5051207
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 18560654
N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
CID 3311047
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3629326
N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
CID 3655906
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)-4-chlorobenzamide
CID 6618120
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 5151513
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
4-chloro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 23945504

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The IUPAC name of 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (CID 3469254) is 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The canonical SMILES for 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is Cc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc3oc(=O)sc3c2)cc1.
What is the InChIKey of 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The InChIKey is HZSNYCNXGRSBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO5S2/c1-13-2-9-17(10-3-13)30(26,27)23(20(24)14-4-6-15(22)7-5-14)16-8-11-18-19(12-16)29-21(25)28-18/h2-12H,1H3.
What are the key properties of 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is sourced from PubChem (CID 3469254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).