N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide

C24H15N3O7S2 — CID 3875274

IUPACN-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1cccnc1)c1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C24H15N3O7S2/c1-14-8-9-16(27(30)31)11-21(14)36(32,33)26(23(28)15-5-4-10-25-13-15)19-12-20-22(34-24(29)35-20)18-7-3-2-6-17(18)19/h2-13H,1H3
InChIKeyMMSJVBARHJVHPI-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.66
Rot. Bonds5

About N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide

N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide (PubChem CID 3875274) has the molecular formula C24H15N3O7S2 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide
PubChem CID3875274
Molecular FormulaC24H15N3O7S2
Molecular Weight521.53 g/mol
Exact Mass521.04
IUPAC NameN-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1cccnc1)c1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C24H15N3O7S2/c1-14-8-9-16(27(30)31)11-21(14)36(32,33)26(23(28)15-5-4-10-25-13-15)19-12-20-22(34-24(29)35-20)18-7-3-2-6-17(18)19/h2-13H,1H3
InChIKeyMMSJVBARHJVHPI-UHFFFAOYSA-N
XLogP4.66
TPSA140.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)-N-quinolin-8-ylsulfonylfuran-2-carboxamide
CID 5045716
N-(4-bromonaphthalen-1-yl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 3919619
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2-methyl-5-nitrophenyl)sulfonylbenzamide
CID 15994596
N-(2,6-dimethyl-4-nitrophenyl)pyridine-3-carboxamide
CID 50880463
(2Z)-1-pyridin-3-yl-2-(1,3,3-trimethyl-5-nitroindol-2-ylidene)ethanone
CID 6175041
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-3-nitro-N-quinolin-8-ylsulfonylbenzamide
CID 1298050
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide (CID 3875274) is N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C(=O)c1cccnc1)c1cc2sc(=O)oc2c2ccccc12.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide?
The InChIKey is MMSJVBARHJVHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O7S2/c1-14-8-9-16(27(30)31)11-21(14)36(32,33)26(23(28)15-5-4-10-25-13-15)19-12-20-22(34-24(29)35-20)18-7-3-2-6-17(18)19/h2-13H,1H3.
What are the key properties of N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide?
N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 3875274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).