4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C22H27FN2O4S — CID 46596849

IUPAC4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(OCCCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C22H27FN2O4S/c1-17(18-8-3-2-4-9-18)29-15-7-12-24-22(26)19-10-11-20(23)21(16-19)30(27,28)25-13-5-6-14-25/h2-4,8-11,16-17H,5-7,12-15H2,1H3,(H,24,26)
InChIKeyNNQBOHNBJCVLGQ-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.51
Rot. Bonds9

About 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 46596849) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID46596849
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(OCCCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C22H27FN2O4S/c1-17(18-8-3-2-4-9-18)29-15-7-12-24-22(26)19-10-11-20(23)21(16-19)30(27,28)25-13-5-6-14-25/h2-4,8-11,16-17H,5-7,12-15H2,1H3,(H,24,26)
InChIKeyNNQBOHNBJCVLGQ-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(2-fluoro-N-methylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55908423
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
4-fluoro-3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 55794746
(2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 27262140
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78858270
2-methyl-1,3-dioxo-N-[3-(1-phenylethoxy)propyl]isoindole-5-carboxamide
CID 46536752
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55785896

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 46596849) is 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CC(OCCCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is NNQBOHNBJCVLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-17(18-8-3-2-4-9-18)29-15-7-12-24-22(26)19-10-11-20(23)21(16-19)30(27,28)25-13-5-6-14-25/h2-4,8-11,16-17H,5-7,12-15H2,1H3,(H,24,26).
What are the key properties of 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 434.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(1-phenylethoxy)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46596849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).