N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide

C29H24ClFN2O3S2 — CID 4141830

IUPACN-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C29H24ClFN2O3S2/c30-22-7-5-20(6-8-22)15-17-32-29(34)26-19-25(13-14-28(26)37-24-11-9-23(31)10-12-24)38(35,36)33-18-16-21-3-1-2-4-27(21)33/h1-14,19H,15-18H2,(H,32,34)
InChIKeyFNRPUPITYXVFMV-UHFFFAOYSA-N
MW567.11 g/mol
LogP6.35
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide

N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 4141830) has the molecular formula C29H24ClFN2O3S2 and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
PubChem CID4141830
Molecular FormulaC29H24ClFN2O3S2
Molecular Weight567.11 g/mol
Exact Mass566.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C29H24ClFN2O3S2/c30-22-7-5-20(6-8-22)15-17-32-29(34)26-19-25(13-14-28(26)37-24-11-9-23(31)10-12-24)38(35,36)33-18-16-21-3-1-2-4-27(21)33/h1-14,19H,15-18H2,(H,32,34)
InChIKeyFNRPUPITYXVFMV-UHFFFAOYSA-N
XLogP6.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (CID 4141830) is N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is O=C(NCCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is FNRPUPITYXVFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O3S2/c30-22-7-5-20(6-8-22)15-17-32-29(34)26-19-25(13-14-28(26)37-24-11-9-23(31)10-12-24)38(35,36)33-18-16-21-3-1-2-4-27(21)33/h1-14,19H,15-18H2,(H,32,34).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 567.11 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 4141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).