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

C16H22N6O3S2 — CID 2001735

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1C1CCCCC1
InChIInChI=1S/C16H22N6O3S2/c17-22-15(11-4-2-1-3-5-11)20-21-16(22)26-10-14(23)19-12-6-8-13(9-7-12)27(18,24)25/h6-9,11H,1-5,10,17H2,(H,19,23)(H2,18,24,25)
InChIKeyXVAUDJOTTFQBOL-UHFFFAOYSA-N
MW410.53 g/mol
LogP1.42
Rot. Bonds6

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

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 2001735) has the molecular formula C16H22N6O3S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID2001735
Molecular FormulaC16H22N6O3S2
Molecular Weight410.53 g/mol
Exact Mass410.12
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1C1CCCCC1
InChIInChI=1S/C16H22N6O3S2/c17-22-15(11-4-2-1-3-5-11)20-21-16(22)26-10-14(23)19-12-6-8-13(9-7-12)27(18,24)25/h6-9,11H,1-5,10,17H2,(H,19,23)(H2,18,24,25)
InChIKeyXVAUDJOTTFQBOL-UHFFFAOYSA-N
XLogP1.42
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

propyl 4-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743027
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 43018132
N-(4-bromophenyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303282
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40744437
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18580859
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2411931
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4813161
3-cyclohexylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 25044457
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 2001735) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is XVAUDJOTTFQBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S2/c17-22-15(11-4-2-1-3-5-11)20-21-16(22)26-10-14(23)19-12-6-8-13(9-7-12)27(18,24)25/h6-9,11H,1-5,10,17H2,(H,19,23)(H2,18,24,25).
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 410.53 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 2001735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).