2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide

C14H12N6O5S — CID 55895321

IUPAC2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C14H12N6O5S/c1-25-12-6-11(20(21)22)3-4-13(12)26(23,24)18-10-2-5-14(16-7-10)19-9-15-8-17-19/h2-9,18H,1H3
InChIKeyKLERQCQGAQMIGL-UHFFFAOYSA-N
MW376.35 g/mol
LogP1.38
Rot. Bonds6

About 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide

2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 55895321) has the molecular formula C14H12N6O5S and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID55895321
Molecular FormulaC14H12N6O5S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Name2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(-n2cncn2)nc1
InChIInChI=1S/C14H12N6O5S/c1-25-12-6-11(20(21)22)3-4-13(12)26(23,24)18-10-2-5-14(16-7-10)19-9-15-8-17-19/h2-9,18H,1H3
InChIKeyKLERQCQGAQMIGL-UHFFFAOYSA-N
XLogP1.38
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 47062695
N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
CID 60732618
2-methoxy-5-nitro-N-[6-(trifluoromethyl)-3-pyridinyl]benzenesulfonamide
CID 166747844
4-bromo-3-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide
CID 25331299
2-methoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-nitrobenzenesulfonamide
CID 55895075
N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2-(trifluoromethyl)benzenesulfonamide
CID 55568578
4-methoxy-3-nitro-N-(6-pyrazol-1-yl-3-pyridinyl)benzenesulfonamide
CID 36618610
N-[3-[(2-methoxy-4-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55880156
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60531704
2,4-dimethoxy-N-(6-piperidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113010011
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide (CID 55895321) is 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(-n2cncn2)nc1.
What is the InChIKey of 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is KLERQCQGAQMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O5S/c1-25-12-6-11(20(21)22)3-4-13(12)26(23,24)18-10-2-5-14(16-7-10)19-9-15-8-17-19/h2-9,18H,1H3.
What are the key properties of 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide?
2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 376.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 55895321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).