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

C20H23N5O3S2 — CID 56578076

IUPAC2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCc3n[nH]c(=S)n3C)c2)c1
InChIInChI=1S/C20H23N5O3S2/c1-13-5-4-6-15(11-13)24-30(27,28)16-8-7-14(2)17(12-16)19(26)21-10-9-18-22-23-20(29)25(18)3/h4-8,11-12,24H,9-10H2,1-3H3,(H,21,26)(H,23,29)
InChIKeyMKHVKBWYZXOVDI-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.87
Rot. Bonds7

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

2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56578076) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56578076
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCc3n[nH]c(=S)n3C)c2)c1
InChIInChI=1S/C20H23N5O3S2/c1-13-5-4-6-15(11-13)24-30(27,28)16-8-7-14(2)17(12-16)19(26)21-10-9-18-22-23-20(29)25(18)3/h4-8,11-12,24H,9-10H2,1-3H3,(H,21,26)(H,23,29)
InChIKeyMKHVKBWYZXOVDI-UHFFFAOYSA-N
XLogP2.87
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
N-(3-aminopropyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 119405384
2-methyl-N-[2-(methylamino)ethyl]-5-[(3-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119500518
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 56543508
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536668
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544048
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 86945375
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26714040

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56578076) is 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCc3n[nH]c(=S)n3C)c2)c1.
What is the InChIKey of 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is MKHVKBWYZXOVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-13-5-4-6-15(11-13)24-30(27,28)16-8-7-14(2)17(12-16)19(26)21-10-9-18-22-23-20(29)25(18)3/h4-8,11-12,24H,9-10H2,1-3H3,(H,21,26)(H,23,29).
What are the key properties of 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56578076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).