4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide

C18H15N3O4S2 — CID 169371446

IUPAC4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O4S2/c1-13-5-7-17(8-6-13)27(24,25)20-14-10-15(21(22)23)12-16(11-14)26-18-4-2-3-9-19-18/h2-12,20H,1H3
InChIKeySQZUMLSZLQICOL-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.25
Rot. Bonds6

About 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide

4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide (PubChem CID 169371446) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide
PubChem CID169371446
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O4S2/c1-13-5-7-17(8-6-13)27(24,25)20-14-10-15(21(22)23)12-16(11-14)26-18-4-2-3-9-19-18/h2-12,20H,1H3
InChIKeySQZUMLSZLQICOL-UHFFFAOYSA-N
XLogP4.25
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127
4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
CID 169371299
1-(2-hydroxyethyl)-3-(3-nitro-5-pyridin-2-ylsulfanylanilino)pyrrole-2,5-dione
CID 168559491
N-(2-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371685
4-methyl-N-(4-pyridin-2-ylphenyl)benzenesulfonamide
CID 169370373
4-methyl-N-(3-pyridin-4-ylphenyl)benzenesulfonamide
CID 169371905
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
4-methyl-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784217
4-methyl-N-(5-nitro-1-pyrimidin-2-ylindol-2-yl)benzenesulfonamide
CID 71482177

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide (CID 169371446) is 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide?
The InChIKey is SQZUMLSZLQICOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-13-5-7-17(8-6-13)27(24,25)20-14-10-15(21(22)23)12-16(11-14)26-18-4-2-3-9-19-18/h2-12,20H,1H3.
What are the key properties of 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide?
4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide has a molecular weight of 401.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-nitro-5-pyridin-2-ylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 169371446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).