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

C19H21N5O4S2 — CID 56544240

IUPAC3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2n[nH]c(=S)n2C)ccc1C
InChIInChI=1S/C19H21N5O4S2/c1-12-8-9-13(18(25)20-11-17-21-22-19(29)24(17)2)10-16(12)30(26,27)23-14-6-4-5-7-15(14)28-3/h4-10,23H,11H2,1-3H3,(H,20,25)(H,22,29)
InChIKeyUUZOHJQMCQWQKM-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.53
Rot. Bonds7

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

3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56544240) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56544240
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2n[nH]c(=S)n2C)ccc1C
InChIInChI=1S/C19H21N5O4S2/c1-12-8-9-13(18(25)20-11-17-21-22-19(29)24(17)2)10-16(12)30(26,27)23-14-6-4-5-7-15(14)28-3/h4-10,23H,11H2,1-3H3,(H,20,25)(H,22,29)
InChIKeyUUZOHJQMCQWQKM-UHFFFAOYSA-N
XLogP2.53
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.53
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

N-[(2-chlorophenyl)methyl]-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2612888
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CID 2632905
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55954729
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364363
N-cyclopropyl-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 7908217
N-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 96517593
4-chloro-3-[(2-methoxyphenyl)sulfamoyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 25352878
N-(2,3-dimethylphenyl)-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 2687808
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4155702
N-(3,4-diethoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]-4-methylbenzamide
CID 26878789
N-[(4-methoxyphenyl)methyl]-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 2234266
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-(2-methyl-4-propan-2-yloxyphenyl)benzamide
CID 55945307

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56544240) is 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2n[nH]c(=S)n2C)ccc1C.
What is the InChIKey of 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is UUZOHJQMCQWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-12-8-9-13(18(25)20-11-17-21-22-19(29)24(17)2)10-16(12)30(26,27)23-14-6-4-5-7-15(14)28-3/h4-10,23H,11H2,1-3H3,(H,20,25)(H,22,29).
What are the key properties of 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56544240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).