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

C19H19N5O3S2 — CID 56577258

IUPAC3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1c(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)n[nH]c1=S
InChIInChI=1S/C19H19N5O3S2/c1-23-17(21-22-19(23)28)12-20-18(25)14-6-4-7-15(11-14)29(26,27)24-10-9-13-5-2-3-8-16(13)24/h2-8,11H,9-10,12H2,1H3,(H,20,25)(H,22,28)
InChIKeyBOHFGMJGNQEFIR-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.16
Rot. Bonds5

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

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56577258) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56577258
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1c(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)n[nH]c1=S
InChIInChI=1S/C19H19N5O3S2/c1-23-17(21-22-19(23)28)12-20-18(25)14-6-4-7-15(11-14)29(26,27)24-10-9-13-5-2-3-8-16(13)24/h2-8,11H,9-10,12H2,1H3,(H,20,25)(H,22,28)
InChIKeyBOHFGMJGNQEFIR-UHFFFAOYSA-N
XLogP2.16
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzamidoethyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55549519
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 55646957
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CID 78800434
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propan-2-ylphenyl)benzamide
CID 7958230
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 55341761
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)-3-phenylpropyl]benzamide
CID 24542710
methyl 5-[[[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 55612592
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 7924074
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56577258) is 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cn1c(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is BOHFGMJGNQEFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-23-17(21-22-19(23)28)12-20-18(25)14-6-4-7-15(11-14)29(26,27)24-10-9-13-5-2-3-8-16(13)24/h2-8,11H,9-10,12H2,1H3,(H,20,25)(H,22,28).
What are the key properties of 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 429.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).