1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

C18H22ClNO5S — CID 119257303

IUPAC1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)C1
InChIInChI=1S/C18H22ClNO5S/c1-17(16(22)23)10-11-20(12-17)15(21)18(8-2-3-9-18)26(24,25)14-6-4-13(19)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyJJYBYAMOJHPLFQ-UHFFFAOYSA-N
MW399.90 g/mol
LogP2.75
Rot. Bonds4

About 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257303) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257303
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)C1
InChIInChI=1S/C18H22ClNO5S/c1-17(16(22)23)10-11-20(12-17)15(21)18(8-2-3-9-18)26(24,25)14-6-4-13(19)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyJJYBYAMOJHPLFQ-UHFFFAOYSA-N
XLogP2.75
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
[1-(4-chlorophenyl)sulfonylcyclopentyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 51277317
1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256267
1-[4-[4-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]piperazin-1-yl]phenyl]ethanone
CID 55456430
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)sulfonylcyclopentyl]methanone
CID 120657499
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)sulfonylcyclopentyl]methanone;hydrochloride
CID 119377853
[1-(benzenesulfonyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 23854238
1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256737
methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659
[1-(4-chlorophenyl)sulfonylcyclopentyl]-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone
CID 112810518
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
1-[1-(aminomethyl)cycloheptanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115444100

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257303) is 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)C1.
What is the InChIKey of 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JJYBYAMOJHPLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-17(16(22)23)10-11-20(12-17)15(21)18(8-2-3-9-18)26(24,25)14-6-4-13(19)5-7-14/h4-7H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 399.90 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).