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

C29H29FN2O3S2 — CID 5223383

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C29H29FN2O3S2/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/h4-6,8-15,20H,1-3,7,16-19H2,(H,31,33)
InChIKeyCAGRWRYAGPDUPP-UHFFFAOYSA-N
MW536.69 g/mol
LogP6.35
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 5223383) has the molecular formula C29H29FN2O3S2 and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
PubChem CID5223383
Molecular FormulaC29H29FN2O3S2
Molecular Weight536.69 g/mol
Exact Mass536.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESO=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C29H29FN2O3S2/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/h4-6,8-15,20H,1-3,7,16-19H2,(H,31,33)
InChIKeyCAGRWRYAGPDUPP-UHFFFAOYSA-N
XLogP6.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide (CID 5223383) is N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Sc1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is CAGRWRYAGPDUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3S2/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/h4-6,8-15,20H,1-3,7,16-19H2,(H,31,33).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 536.69 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-(cyclohexen-1-yl)ethyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 5223383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).