5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide

C29H25FN2O3S2 — CID 5223384

IUPAC5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C29H25FN2O3S2/c30-23-10-12-24(13-11-23)36-28-15-14-25(37(34,35)32-19-17-22-8-4-5-9-27(22)32)20-26(28)29(33)31-18-16-21-6-2-1-3-7-21/h1-15,20H,16-19H2,(H,31,33)
InChIKeyGTFAHGWIYJFDCI-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.70
Rot. Bonds8

About 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide

5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide (PubChem CID 5223384) has the molecular formula C29H25FN2O3S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide
PubChem CID5223384
Molecular FormulaC29H25FN2O3S2
Molecular Weight532.66 g/mol
Exact Mass532.13
IUPAC Name5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C29H25FN2O3S2/c30-23-10-12-24(13-11-23)36-28-15-14-25(37(34,35)32-19-17-22-8-4-5-9-27(22)32)20-26(28)29(33)31-18-16-21-6-2-1-3-7-21/h1-15,20H,16-19H2,(H,31,33)
InChIKeyGTFAHGWIYJFDCI-UHFFFAOYSA-N
XLogP5.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide (CID 5223384) is 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide?
The InChIKey is GTFAHGWIYJFDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3S2/c30-23-10-12-24(13-11-23)36-28-15-14-25(37(34,35)32-19-17-22-8-4-5-9-27(22)32)20-26(28)29(33)31-18-16-21-6-2-1-3-7-21/h1-15,20H,16-19H2,(H,31,33).
What are the key properties of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide?
5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide has a molecular weight of 532.66 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 5223384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).