2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide

C14H15N3O4S — CID 162727235

IUPAC2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)nc1
InChIInChI=1S/C14H15N3O4S/c1-10-3-5-12(15-8-10)9-16-22(20,21)14-7-13(17(18)19)6-4-11(14)2/h3-8,16H,9H2,1-2H3
InChIKeyGWMVFOOSBODERH-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.09
Rot. Bonds5

About 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide

2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 162727235) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
PubChem CID162727235
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)nc1
InChIInChI=1S/C14H15N3O4S/c1-10-3-5-12(15-8-10)9-16-22(20,21)14-7-13(17(18)19)6-4-11(14)2/h3-8,16H,9H2,1-2H3
InChIKeyGWMVFOOSBODERH-UHFFFAOYSA-N
XLogP2.09
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.09
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

2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 35389866
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(6-amino-3-pyridinyl)-2-methyl-5-nitrobenzenesulfonamide
CID 60792562
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
2-methyl-N-[2-(3-methylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 94867300
N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119989671

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide (CID 162727235) is 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)nc1.
What is the InChIKey of 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is GWMVFOOSBODERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-10-3-5-12(15-8-10)9-16-22(20,21)14-7-13(17(18)19)6-4-11(14)2/h3-8,16H,9H2,1-2H3.
What are the key properties of 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 321.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 162727235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).