N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide

C14H15N3O4S — CID 67272193

IUPACN-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1cnc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H15N3O4S/c1-10-7-11(2)12(15-8-10)9-16-22(20,21)14-6-4-3-5-13(14)17(18)19/h3-8,16H,9H2,1-2H3
InChIKeyDPFHMTVRYWORFD-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.09
Rot. Bonds5

About N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide

N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 67272193) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID67272193
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1cnc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H15N3O4S/c1-10-7-11(2)12(15-8-10)9-16-22(20,21)14-6-4-3-5-13(14)17(18)19/h3-8,16H,9H2,1-2H3
InChIKeyDPFHMTVRYWORFD-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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzenesulfonamide
CID 79736459
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide (CID 67272193) is N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide is Cc1cnc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is DPFHMTVRYWORFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-10-7-11(2)12(15-8-10)9-16-22(20,21)14-6-4-3-5-13(14)17(18)19/h3-8,16H,9H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide?
N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-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 N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 67272193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).