N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

C20H23N5O3S2 — CID 55454690

IUPACN-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23N5O3S2/c1-13-4-6-16(7-5-13)19-22-23-20(29)25(19)12-18(26)24(3)14(2)15-8-10-17(11-9-15)30(21,27)28/h4-11,14H,12H2,1-3H3,(H,23,29)(H2,21,27,28)
InChIKeyILBNVRHNVZZMTK-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.78
Rot. Bonds6

About N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 55454690) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID55454690
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC NameN-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23N5O3S2/c1-13-4-6-16(7-5-13)19-22-23-20(29)25(19)12-18(26)24(3)14(2)15-8-10-17(11-9-15)30(21,27)28/h4-11,14H,12H2,1-3H3,(H,23,29)(H2,21,27,28)
InChIKeyILBNVRHNVZZMTK-UHFFFAOYSA-N
XLogP2.78
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 36670264
3-(2,4-dimethylphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 51292168
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 31285281
N-methyl-2-phenoxy-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51253817
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 18114217
2-(4-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 55439516
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
N-methyl-N-[1-(4-methylphenyl)ethyl]-2-piperazin-1-ylacetamide
CID 60939432
N-methyl-3-(4-propan-2-ylphenyl)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 55789846
2-(4-bromophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 42919756
2-(4-chlorophenoxy)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51253861

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide (CID 55454690) is N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is ILBNVRHNVZZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-13-4-6-16(7-5-13)19-22-23-20(29)25(19)12-18(26)24(3)14(2)15-8-10-17(11-9-15)30(21,27)28/h4-11,14H,12H2,1-3H3,(H,23,29)(H2,21,27,28).
What are the key properties of N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 55454690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).