1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid

C16H22N2O5S2 — CID 119167253

IUPAC1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C16H22N2O5S2/c1-11-6-7-14(24-11)25(22,23)18-9-3-5-13(18)15(19)17-8-2-4-12(10-17)16(20)21/h6-7,12-13H,2-5,8-10H2,1H3,(H,20,21)
InChIKeyACXJPFJRVQOVDJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.53
Rot. Bonds4

About 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid

1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119167253) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID119167253
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C16H22N2O5S2/c1-11-6-7-14(24-11)25(22,23)18-9-3-5-13(18)15(19)17-8-2-4-12(10-17)16(20)21/h6-7,12-13H,2-5,8-10H2,1H3,(H,20,21)
InChIKeyACXJPFJRVQOVDJ-UHFFFAOYSA-N
XLogP1.53
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119375688
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 120655530
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 119647161
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 33179413
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid (CID 119167253) is 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ACXJPFJRVQOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-11-6-7-14(24-11)25(22,23)18-9-3-5-13(18)15(19)17-8-2-4-12(10-17)16(20)21/h6-7,12-13H,2-5,8-10H2,1H3,(H,20,21).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid?
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).