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

C19H21N5O4S2 — CID 56543652

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCCn1c(CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)n[nH]c1=S
InChIInChI=1S/C19H21N5O4S2/c1-3-24-17(21-22-19(24)29)12-20-18(25)13-4-10-16(11-5-13)30(26,27)23-14-6-8-15(28-2)9-7-14/h4-11,23H,3,12H2,1-2H3,(H,20,25)(H,22,29)
InChIKeyCPFATFGYMOIRGG-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.70
Rot. Bonds8

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide (PubChem CID 56543652) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
PubChem CID56543652
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
SMILESCCn1c(CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)n[nH]c1=S
InChIInChI=1S/C19H21N5O4S2/c1-3-24-17(21-22-19(24)29)12-20-18(25)13-4-10-16(11-5-13)30(26,27)23-14-6-8-15(28-2)9-7-14/h4-11,23H,3,12H2,1-2H3,(H,20,25)(H,22,29)
InChIKeyCPFATFGYMOIRGG-UHFFFAOYSA-N
XLogP2.70
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.70
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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
(2S)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 56562265
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 56576269
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
4-tert-butyl-N-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
CID 5056811
4-[(4-methoxyphenyl)sulfamoyl]-N-[3-(methylamino)propyl]benzamide
CID 119431352
N-[2-[di(propan-2-yl)amino]ethyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 25466941
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24504740
4-[(4-fluorophenyl)sulfamoyl]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 55655448
4-[(4-methoxyphenyl)sulfamoyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55985873
N-(cyclohexylmethyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2083250

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide (CID 56543652) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide is CCn1c(CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide?
The InChIKey is CPFATFGYMOIRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-3-24-17(21-22-19(24)29)12-20-18(25)13-4-10-16(11-5-13)30(26,27)23-14-6-8-15(28-2)9-7-14/h4-11,23H,3,12H2,1-2H3,(H,20,25)(H,22,29).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 56543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).