(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide

C16H23FN4O5S — CID 22876272

IUPAC(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide
SMILESNC(=O)N1CCNCC1.O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO4S.C5H11N3O/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15;6-5(9)8-3-1-7-2-4-8/h3-6,10H,1-2,7H2,(H,14,15);7H,1-4H2,(H2,6,9)/t10-;/m0./s1
InChIKeyYXAYPRCGBRKOBZ-PPHPATTJSA-N
MW402.45 g/mol
LogP0.03
Rot. Bonds3

About (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide

(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide (PubChem CID 22876272) has the molecular formula C16H23FN4O5S and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide
PubChem CID22876272
Molecular FormulaC16H23FN4O5S
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide
SMILESNC(=O)N1CCNCC1.O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO4S.C5H11N3O/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15;6-5(9)8-3-1-7-2-4-8/h3-6,10H,1-2,7H2,(H,14,15);7H,1-4H2,(H2,6,9)/t10-;/m0./s1
InChIKeyYXAYPRCGBRKOBZ-PPHPATTJSA-N
XLogP0.03
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2R)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboximidamide
CID 96560387
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide (CID 22876272) is (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide is NC(=O)N1CCNCC1.O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide?
The InChIKey is YXAYPRCGBRKOBZ-PPHPATTJSA-N. The full InChI is InChI=1S/C11H12FNO4S.C5H11N3O/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15;6-5(9)8-3-1-7-2-4-8/h3-6,10H,1-2,7H2,(H,14,15);7H,1-4H2,(H2,6,9)/t10-;/m0./s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide is sourced from PubChem (CID 22876272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).