2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

C20H21N5O3S2 — CID 4881892

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1
InChIInChI=1S/C20H21N5O3S2/c21-30(27,28)17-8-4-7-16(11-17)22-18(26)13-29-20-24-23-19(15-9-10-15)25(20)12-14-5-2-1-3-6-14/h1-8,11,15H,9-10,12-13H2,(H,22,26)(H2,21,27,28)
InChIKeyWKIMEFRBTOFRRT-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.58
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 4881892) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID4881892
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1
InChIInChI=1S/C20H21N5O3S2/c21-30(27,28)17-8-4-7-16(11-17)22-18(26)13-29-20-24-23-19(15-9-10-15)25(20)12-14-5-2-1-3-6-14/h1-8,11,15H,9-10,12-13H2,(H,22,26)(H2,21,27,28)
InChIKeyWKIMEFRBTOFRRT-UHFFFAOYSA-N
XLogP2.58
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 4881892) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is WKIMEFRBTOFRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c21-30(27,28)17-8-4-7-16(11-17)22-18(26)13-29-20-24-23-19(15-9-10-15)25(20)12-14-5-2-1-3-6-14/h1-8,11,15H,9-10,12-13H2,(H,22,26)(H2,21,27,28).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 443.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4881892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).