3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide

C20H20FNO3S — CID 112764858

IUPAC3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H20FNO3S/c21-14-3-6-16(7-4-14)26-12-9-19(23)22-15-5-8-17-18(13-15)25-20(24-17)10-1-2-11-20/h3-8,13H,1-2,9-12H2,(H,22,23)
InChIKeyHZIFHNYXPJUZNE-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.99
Rot. Bonds5

About 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide

3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide (PubChem CID 112764858) has the molecular formula C20H20FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
PubChem CID112764858
Molecular FormulaC20H20FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H20FNO3S/c21-14-3-6-16(7-4-14)26-12-9-19(23)22-15-5-8-17-18(13-15)25-20(24-17)10-1-2-11-20/h3-8,13H,1-2,9-12H2,(H,22,23)
InChIKeyHZIFHNYXPJUZNE-UHFFFAOYSA-N
XLogP4.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
2-(3-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 42280231
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 9431269
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55537637
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 24599485
N-(3-amino-4-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034872
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695808
4-morpholin-4-yl-4-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbutanamide
CID 17476459

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide (CID 112764858) is 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide is O=C(CCSc1ccc(F)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
The InChIKey is HZIFHNYXPJUZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3S/c21-14-3-6-16(7-4-14)26-12-9-19(23)22-15-5-8-17-18(13-15)25-20(24-17)10-1-2-11-20/h3-8,13H,1-2,9-12H2,(H,22,23).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide?
3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide has a molecular weight of 373.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide is sourced from PubChem (CID 112764858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).