N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C23H21N5O3S2 — CID 55332136

IUPACN-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C23H21N5O3S2/c1-28(20-7-3-2-4-8-20)33(30,31)21-9-5-6-19(14-21)26-22(29)18-12-10-17(11-13-18)15-32-23-24-16-25-27-23/h2-14,16H,15H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyOHINCFKPWJISNV-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.17
Rot. Bonds8

About N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55332136) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55332136
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC NameN-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C23H21N5O3S2/c1-28(20-7-3-2-4-8-20)33(30,31)21-9-5-6-19(14-21)26-22(29)18-12-10-17(11-13-18)15-32-23-24-16-25-27-23/h2-14,16H,15H2,1H3,(H,26,29)(H,24,25,27)
InChIKeyOHINCFKPWJISNV-UHFFFAOYSA-N
XLogP4.17
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2H-benzotriazole-5-carboxamide
CID 25325336
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209872
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56521806
N-[3-(hydroxymethyl)phenyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 9299545
N-(3-hydroxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 78783436
3-(2,2-dimethylpropanoylamino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 35186261
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2114843

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55332136) is N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1.
What is the InChIKey of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is OHINCFKPWJISNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-28(20-7-3-2-4-8-20)33(30,31)21-9-5-6-19(14-21)26-22(29)18-12-10-17(11-13-18)15-32-23-24-16-25-27-23/h2-14,16H,15H2,1H3,(H,26,29)(H,24,25,27).
What are the key properties of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 479.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55332136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).