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

C18H19N5O3S2 — CID 56543608

IUPAC3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]c1=S
InChIInChI=1S/C18H19N5O3S2/c1-23-16(20-21-18(23)27)10-11-19-17(24)13-6-5-7-14(12-13)22-28(25,26)15-8-3-2-4-9-15/h2-9,12,22H,10-11H2,1H3,(H,19,24)(H,21,27)
InChIKeyJXNQLDHFRBQSMZ-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.25
Rot. Bonds7

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

3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56543608) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56543608
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]c1=S
InChIInChI=1S/C18H19N5O3S2/c1-23-16(20-21-18(23)27)10-11-19-17(24)13-6-5-7-14(12-13)22-28(25,26)15-8-3-2-4-9-15/h2-9,12,22H,10-11H2,1H3,(H,19,24)(H,21,27)
InChIKeyJXNQLDHFRBQSMZ-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 56543508
3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536569
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56578076
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
3-(benzenesulfonamido)-N-[2-(dimethylamino)-2-oxoethyl]benzamide
CID 9305703
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536668
3-(benzenesulfonamido)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 38502452
3-(benzenesulfonamido)-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55408119
N-(2-benzamidoethyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 38202600
3-(benzenesulfonamido)-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 18137070
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56543608) is 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1c(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]c1=S.
What is the InChIKey of 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is JXNQLDHFRBQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-23-16(20-21-18(23)27)10-11-19-17(24)13-6-5-7-14(12-13)22-28(25,26)15-8-3-2-4-9-15/h2-9,12,22H,10-11H2,1H3,(H,19,24)(H,21,27).
What are the key properties of 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 417.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).