N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C18H19N5O3S2 — CID 119049978

IUPACN-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1cc(S(N)(=O)=O)ccc1CNC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C18H19N5O3S2/c1-12-8-16(28(19,25)26)7-6-15(12)9-20-17(24)14-4-2-13(3-5-14)10-27-18-21-11-22-23-18/h2-8,11H,9-10H2,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23)
InChIKeyPSXLVBIDIUPGBT-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.98
Rot. Bonds7

About N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 119049978) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID119049978
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC NameN-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1cc(S(N)(=O)=O)ccc1CNC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C18H19N5O3S2/c1-12-8-16(28(19,25)26)7-6-15(12)9-20-17(24)14-4-2-13(3-5-14)10-27-18-21-11-22-23-18/h2-8,11H,9-10H2,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23)
InChIKeyPSXLVBIDIUPGBT-UHFFFAOYSA-N
XLogP1.98
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120948363
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 119049978) is N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1cc(S(N)(=O)=O)ccc1CNC(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is PSXLVBIDIUPGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-12-8-16(28(19,25)26)7-6-15(12)9-20-17(24)14-4-2-13(3-5-14)10-27-18-21-11-22-23-18/h2-8,11H,9-10H2,1H3,(H,20,24)(H2,19,25,26)(H,21,22,23).
What are the key properties of N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 417.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 119049978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).