4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide

C16H15N5O5S2 — CID 18148306

IUPAC4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O5S2/c1-20-10-17-18-16(20)27-14-6-4-3-5-12(14)19-28(24,25)15-8-7-11(26-2)9-13(15)21(22)23/h3-10,19H,1-2H3
InChIKeyOOABUKFAQZNKMM-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.68
Rot. Bonds7

About 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide

4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide (PubChem CID 18148306) has the molecular formula C16H15N5O5S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide
PubChem CID18148306
Molecular FormulaC16H15N5O5S2
Molecular Weight421.46 g/mol
Exact Mass421.05
IUPAC Name4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N5O5S2/c1-20-10-17-18-16(20)27-14-6-4-3-5-12(14)19-28(24,25)15-8-7-11(26-2)9-13(15)21(22)23/h3-10,19H,1-2H3
InChIKeyOOABUKFAQZNKMM-UHFFFAOYSA-N
XLogP2.68
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide (CID 18148306) is 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccccc2Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is OOABUKFAQZNKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S2/c1-20-10-17-18-16(20)27-14-6-4-3-5-12(14)19-28(24,25)15-8-7-11(26-2)9-13(15)21(22)23/h3-10,19H,1-2H3.
What are the key properties of 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide?
4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 421.46 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 18148306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).