N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide

C21H14ClNO6S2 — CID 5051207

IUPACN-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESCOc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14ClNO6S2/c1-28-16-7-2-13(3-8-16)20(24)23(31(26,27)17-9-4-14(22)5-10-17)15-6-11-18-19(12-15)30-21(25)29-18/h2-12H,1H3
InChIKeyMMEJFGKJUGTCEX-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.55
Rot. Bonds5

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

N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (PubChem CID 5051207) has the molecular formula C21H14ClNO6S2 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
PubChem CID5051207
Molecular FormulaC21H14ClNO6S2
Molecular Weight475.93 g/mol
Exact Mass475.00
IUPAC NameN-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESCOc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14ClNO6S2/c1-28-16-7-2-13(3-8-16)20(24)23(31(26,27)17-9-4-14(22)5-10-17)15-6-11-18-19(12-15)30-21(25)29-18/h2-12H,1H3
InChIKeyMMEJFGKJUGTCEX-UHFFFAOYSA-N
XLogP4.55
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
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-chlorophenyl)sulfonyl-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 19211456
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide
CID 5051201
N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 5122341
(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
CID 815531
N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
CID 3655906
4-chloro-N-[4-[(4-chlorobenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 3436129
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methylpropanamide
CID 1242568

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (CID 5051207) is N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The InChIKey is MMEJFGKJUGTCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO6S2/c1-28-16-7-2-13(3-8-16)20(24)23(31(26,27)17-9-4-14(22)5-10-17)15-6-11-18-19(12-15)30-21(25)29-18/h2-12H,1H3.
What are the key properties of N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide has a molecular weight of 475.93 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is sourced from PubChem (CID 5051207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).