N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide

C12H11N3O4S — CID 110756916

IUPACN-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccn1
InChIInChI=1S/C12H11N3O4S/c1-9-7-10(5-6-13-9)14-20(18,19)12-4-2-3-11(8-12)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyPTCYVEXKTJWVGN-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.10
Rot. Bonds4

About N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide

N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide (PubChem CID 110756916) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
PubChem CID110756916
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC NameN-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccn1
InChIInChI=1S/C12H11N3O4S/c1-9-7-10(5-6-13-9)14-20(18,19)12-4-2-3-11(8-12)15(16)17/h2-8H,1H3,(H,13,14)
InChIKeyPTCYVEXKTJWVGN-UHFFFAOYSA-N
XLogP2.10
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
2-(methylamino)-N-(3-nitrophenyl)pyridine-4-sulfonamide
CID 62143197
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
3-nitro-N-[4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 99842077
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide (CID 110756916) is N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccn1.
What is the InChIKey of N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide?
The InChIKey is PTCYVEXKTJWVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-9-7-10(5-6-13-9)14-20(18,19)12-4-2-3-11(8-12)15(16)17/h2-8H,1H3,(H,13,14).
What are the key properties of N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide?
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide has a molecular weight of 293.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110756916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).