N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide

C27H26FN3O4S2 — CID 2156525

IUPACN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H26FN3O4S2/c28-21-9-5-19(6-10-21)25-26(23-3-1-2-4-24(23)30-25)36-18-13-29-27(32)20-7-11-22(12-8-20)37(33,34)31-14-16-35-17-15-31/h1-12,30H,13-18H2,(H,29,32)
InChIKeyGXYOJBCHXMKAMN-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.52
Rot. Bonds8

About N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide

N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 2156525) has the molecular formula C27H26FN3O4S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID2156525
Molecular FormulaC27H26FN3O4S2
Molecular Weight539.65 g/mol
Exact Mass539.13
IUPAC NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H26FN3O4S2/c28-21-9-5-19(6-10-21)25-26(23-3-1-2-4-24(23)30-25)36-18-13-29-27(32)20-7-11-22(12-8-20)37(33,34)31-14-16-35-17-15-31/h1-12,30H,13-18H2,(H,29,32)
InChIKeyGXYOJBCHXMKAMN-UHFFFAOYSA-N
XLogP4.52
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide (CID 2156525) is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide is O=C(NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is GXYOJBCHXMKAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S2/c28-21-9-5-19(6-10-21)25-26(23-3-1-2-4-24(23)30-25)36-18-13-29-27(32)20-7-11-22(12-8-20)37(33,34)31-14-16-35-17-15-31/h1-12,30H,13-18H2,(H,29,32).
What are the key properties of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 539.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2156525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).