1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide

C18H19N5O6S3 — CID 66572902

IUPAC1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide
SMILESNn1c(CS(=O)(=O)/C=C/S(=O)(=O)c2ccccc2)nnc1CS(=O)(=O)Nc1ccccc1
InChIInChI=1S/C18H19N5O6S3/c19-23-17(13-30(24,25)11-12-31(26,27)16-9-5-2-6-10-16)20-21-18(23)14-32(28,29)22-15-7-3-1-4-8-15/h1-12,22H,13-14,19H2/b12-11+
InChIKeyYGLFQMVMESFWNQ-VAWYXSNFSA-N
MW497.58 g/mol
LogP0.79
Rot. Bonds9

About 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide

1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide (PubChem CID 66572902) has the molecular formula C18H19N5O6S3 and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide
PubChem CID66572902
Molecular FormulaC18H19N5O6S3
Molecular Weight497.58 g/mol
Exact Mass497.05
IUPAC Name1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide
SMILESNn1c(CS(=O)(=O)/C=C/S(=O)(=O)c2ccccc2)nnc1CS(=O)(=O)Nc1ccccc1
InChIInChI=1S/C18H19N5O6S3/c19-23-17(13-30(24,25)11-12-31(26,27)16-9-5-2-6-10-16)20-21-18(23)14-32(28,29)22-15-7-3-1-4-8-15/h1-12,22H,13-14,19H2/b12-11+
InChIKeyYGLFQMVMESFWNQ-VAWYXSNFSA-N
XLogP0.79
TPSA171.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide?
The IUPAC name of 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide (CID 66572902) is 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide.
What is the SMILES notation for 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide?
The canonical SMILES for 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide is Nn1c(CS(=O)(=O)/C=C/S(=O)(=O)c2ccccc2)nnc1CS(=O)(=O)Nc1ccccc1.
What is the InChIKey of 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide?
The InChIKey is YGLFQMVMESFWNQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H19N5O6S3/c19-23-17(13-30(24,25)11-12-31(26,27)16-9-5-2-6-10-16)20-21-18(23)14-32(28,29)22-15-7-3-1-4-8-15/h1-12,22H,13-14,19H2/b12-11+.
What are the key properties of 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide?
1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide has a molecular weight of 497.58 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 66572902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).