N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide

C28H23FN2O3S2 — CID 4141829

IUPACN-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C28H23FN2O3S2/c29-22-10-12-23(13-11-22)35-27-15-14-24(18-25(27)28(32)30-19-20-6-2-1-3-7-20)36(33,34)31-17-16-21-8-4-5-9-26(21)31/h1-15,18H,16-17,19H2,(H,30,32)
InChIKeyZJYGPSKLLYPJAF-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.66
Rot. Bonds7

About N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide

N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 4141829) has the molecular formula C28H23FN2O3S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
PubChem CID4141829
Molecular FormulaC28H23FN2O3S2
Molecular Weight518.64 g/mol
Exact Mass518.11
IUPAC NameN-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C28H23FN2O3S2/c29-22-10-12-23(13-11-22)35-27-15-14-24(18-25(27)28(32)30-19-20-6-2-1-3-7-20)36(33,34)31-17-16-21-8-4-5-9-26(21)31/h1-15,18H,16-17,19H2,(H,30,32)
InChIKeyZJYGPSKLLYPJAF-UHFFFAOYSA-N
XLogP5.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (CID 4141829) is N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1.
What is the InChIKey of N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is ZJYGPSKLLYPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3S2/c29-22-10-12-23(13-11-22)35-27-15-14-24(18-25(27)28(32)30-19-20-6-2-1-3-7-20)36(33,34)31-17-16-21-8-4-5-9-26(21)31/h1-15,18H,16-17,19H2,(H,30,32).
What are the key properties of N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 518.64 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 4141829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).