3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide

C16H21N5O4S2 — CID 56547085

IUPAC3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C16H21N5O4S2/c1-11(22)12-3-5-13(6-4-12)27(24,25)18-10-8-15(23)17-9-7-14-19-20-16(26)21(14)2/h3-6,18H,7-10H2,1-2H3,(H,17,23)(H,20,26)
InChIKeyXVJSYOSRANRMHI-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.71
Rot. Bonds9

About 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide

3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 56547085) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID56547085
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Name3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C16H21N5O4S2/c1-11(22)12-3-5-13(6-4-12)27(24,25)18-10-8-15(23)17-9-7-14-19-20-16(26)21(14)2/h3-6,18H,7-10H2,1-2H3,(H,17,23)(H,20,26)
InChIKeyXVJSYOSRANRMHI-UHFFFAOYSA-N
XLogP0.71
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56578329
3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56543673
2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 120602769
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 1474049
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 126796102
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56578076
3-[(4-acetylphenyl)sulfonylamino]-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 25403468

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (CID 56547085) is 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCCc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is XVJSYOSRANRMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-11(22)12-3-5-13(6-4-12)27(24,25)18-10-8-15(23)17-9-7-14-19-20-16(26)21(14)2/h3-6,18H,7-10H2,1-2H3,(H,17,23)(H,20,26).
What are the key properties of 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 411.51 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 56547085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).