4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide

C26H19NO7S2 — CID 5051201

IUPAC4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide
SMILESCOc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H19NO7S2/c1-32-17-9-7-16(8-10-17)25(28)27(36(30,31)19-13-11-18(33-2)12-14-19)22-15-23-24(34-26(29)35-23)21-6-4-3-5-20(21)22/h3-15H,1-2H3
InChIKeyYXGTZSCVPFRLDY-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.06
Rot. Bonds6

About 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide

4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide (PubChem CID 5051201) has the molecular formula C26H19NO7S2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide
PubChem CID5051201
Molecular FormulaC26H19NO7S2
Molecular Weight521.57 g/mol
Exact Mass521.06
IUPAC Name4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide
SMILESCOc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H19NO7S2/c1-32-17-9-7-16(8-10-17)25(28)27(36(30,31)19-13-11-18(33-2)12-14-19)22-15-23-24(34-26(29)35-23)21-6-4-3-5-20(21)22/h3-15H,1-2H3
InChIKeyYXGTZSCVPFRLDY-UHFFFAOYSA-N
XLogP5.06
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 5045584
N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 5051207
[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
CID 23775472
phenyl N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)carbamate
CID 3650956
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
[4-[(4-methylbenzoyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl] 4-methylbenzoate
CID 23861752
N-(4-chlorophenyl)sulfonyl-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 19211456
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
CID 14459528
4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 22363019
4-methoxy-N-(4-methoxyphenyl)-N-thiophen-2-ylsulfonylbenzamide
CID 993467
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide?
The IUPAC name of 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide (CID 5051201) is 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide.
What is the SMILES notation for 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide?
The canonical SMILES for 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide is COc1ccc(C(=O)N(c2cc3sc(=O)oc3c3ccccc23)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide?
The InChIKey is YXGTZSCVPFRLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO7S2/c1-32-17-9-7-16(8-10-17)25(28)27(36(30,31)19-13-11-18(33-2)12-14-19)22-15-23-24(34-26(29)35-23)21-6-4-3-5-20(21)22/h3-15H,1-2H3.
What are the key properties of 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide?
4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide has a molecular weight of 521.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methoxyphenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)benzamide is sourced from PubChem (CID 5051201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).