N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C15H19N5O3S2 — CID 7876770

IUPACN-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C15H19N5O3S2/c16-25(22,23)12-7-5-11(6-8-12)17-14(21)10-24-15-19-18-13-4-2-1-3-9-20(13)15/h5-8H,1-4,9-10H2,(H,17,21)(H2,16,22,23)
InChIKeyBMRVLDZBVXWMCX-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.38
Rot. Bonds5

About N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 7876770) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID7876770
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC NameN-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1
InChIInChI=1S/C15H19N5O3S2/c16-25(22,23)12-7-5-11(6-8-12)17-14(21)10-24-15-19-18-13-4-2-1-3-9-20(13)15/h5-8H,1-4,9-10H2,(H,17,21)(H2,16,22,23)
InChIKeyBMRVLDZBVXWMCX-UHFFFAOYSA-N
XLogP1.38
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-{[4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[4-(aminosulfonyl)phenyl]acetamide
CID 2046148
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3636779
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 4841325
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4881892
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 16296178
N-[4-(aminosulfonyl)phenyl]-2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2229104
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4561207
N-(3-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876772
2-[(5-butyl-1H-1,2,4-triazol-3-yl)thio]-N-(4-sulfamoylphenyl)acetamide
CID 2162441
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3931223
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4422025
2-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 6497777

Frequently Asked Questions

What is the IUPAC name of N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 7876770) is N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1.
What is the InChIKey of N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is BMRVLDZBVXWMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c16-25(22,23)12-7-5-11(6-8-12)17-14(21)10-24-15-19-18-13-4-2-1-3-9-20(13)15/h5-8H,1-4,9-10H2,(H,17,21)(H2,16,22,23).
What are the key properties of N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 381.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfamoylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7876770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).