N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide

C13H14N4O4S — CID 32884362

IUPACN-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4S/c1-22(20,21)16-11-5-2-4-10(8-11)9-15-13-12(17(18)19)6-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15)
InChIKeyOQDQOCRJPHIOSI-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.97
Rot. Bonds6

About N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide

N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide (PubChem CID 32884362) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
PubChem CID32884362
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4S/c1-22(20,21)16-11-5-2-4-10(8-11)9-15-13-12(17(18)19)6-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15)
InChIKeyOQDQOCRJPHIOSI-UHFFFAOYSA-N
XLogP1.97
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
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-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
N-[[3-(dimethylamino)phenyl]methyl]-3-nitropyridin-2-amine
CID 133279684
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
(2S)-N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 94825831
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
N-[3-[(2-cyano-4-nitroanilino)methyl]phenyl]methanesulfonamide
CID 18208576
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
morpholin-4-yl-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanone
CID 47078580
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide (CID 32884362) is N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide?
The InChIKey is OQDQOCRJPHIOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-22(20,21)16-11-5-2-4-10(8-11)9-15-13-12(17(18)19)6-3-7-14-13/h2-8,16H,9H2,1H3,(H,14,15).
What are the key properties of N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide?
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 32884362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).