2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide

C17H18N4O3S — CID 51320344

IUPAC2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H18N4O3S/c1-24-16-4-2-3-5-17(16)25(22,23)20-10-14-6-8-15(9-7-14)11-21-13-18-12-19-21/h2-9,12-13,20H,10-11H2,1H3
InChIKeyPKLBBVPZVIRXHZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.81
Rot. Bonds7

About 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide

2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 51320344) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID51320344
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H18N4O3S/c1-24-16-4-2-3-5-17(16)25(22,23)20-10-14-6-8-15(9-7-14)11-21-13-18-12-19-21/h2-9,12-13,20H,10-11H2,1H3
InChIKeyPKLBBVPZVIRXHZ-UHFFFAOYSA-N
XLogP1.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide (CID 51320344) is 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is PKLBBVPZVIRXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-24-16-4-2-3-5-17(16)25(22,23)20-10-14-6-8-15(9-7-14)11-21-13-18-12-19-21/h2-9,12-13,20H,10-11H2,1H3.
What are the key properties of 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 51320344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).