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

C18H19N5O3S2 — CID 56535931

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
SMILESCCn1c(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C18H19N5O3S2/c1-2-23-16(20-21-18(23)27)12-19-17(24)13-8-10-15(11-9-13)28(25,26)22-14-6-4-3-5-7-14/h3-11,22H,2,12H2,1H3,(H,19,24)(H,21,27)
InChIKeyHDGRCLBECFNNCQ-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.69
Rot. Bonds7

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide (PubChem CID 56535931) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
PubChem CID56535931
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
SMILESCCn1c(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C18H19N5O3S2/c1-2-23-16(20-21-18(23)27)12-19-17(24)13-8-10-15(11-9-13)28(25,26)22-14-6-4-3-5-7-14/h3-11,22H,2,12H2,1H3,(H,19,24)(H,21,27)
InChIKeyHDGRCLBECFNNCQ-UHFFFAOYSA-N
XLogP2.69
TPSA108.88 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 ≤ 52.69
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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 56576269
3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544275
N-butyl-4-(phenylsulfamoyl)benzamide
CID 18106255
N-(1H-benzimidazol-2-ylmethyl)-4-(phenylsulfamoyl)benzamide
CID 18105180
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
CID 99813420
N-(furan-3-ylmethyl)-4-(phenylsulfamoyl)benzamide
CID 55700082
N-hexyl-4-(phenylsulfamoyl)benzamide
CID 32646547
N-[(4-cyanophenyl)methyl]-4-(phenylsulfamoyl)benzamide
CID 134035426

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide (CID 56535931) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide is CCn1c(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide?
The InChIKey is HDGRCLBECFNNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-2-23-16(20-21-18(23)27)12-19-17(24)13-8-10-15(11-9-13)28(25,26)22-14-6-4-3-5-7-14/h3-11,22H,2,12H2,1H3,(H,19,24)(H,21,27).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide has a molecular weight of 417.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(phenylsulfamoyl)benzamide is sourced from PubChem (CID 56535931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).