2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid

C25H29ClN2O4S — CID 138642035

IUPAC2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
SMILESCS(=O)N(CC(C1CC1)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H29ClN2O4S/c1-33(32)27(21-5-3-2-4-6-21)16-23(18-7-8-18)28-22(17-9-12-20(26)13-10-17)14-11-19(25(28)31)15-24(29)30/h2-6,9-10,12-13,18-19,22-23H,7-8,11,14-16H2,1H3,(H,29,30)
InChIKeyHGKNJGCIJXRNAE-UHFFFAOYSA-N
MW489.04 g/mol
LogP4.67
Rot. Bonds9

About 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid

2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 138642035) has the molecular formula C25H29ClN2O4S and a molecular weight of 489.04 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID138642035
Molecular FormulaC25H29ClN2O4S
Molecular Weight489.04 g/mol
Exact Mass488.15
IUPAC Name2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
SMILESCS(=O)N(CC(C1CC1)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H29ClN2O4S/c1-33(32)27(21-5-3-2-4-6-21)16-23(18-7-8-18)28-22(17-9-12-20(26)13-10-17)14-11-19(25(28)31)15-24(29)30/h2-6,9-10,12-13,18-19,22-23H,7-8,11,14-16H2,1H3,(H,29,30)
InChIKeyHGKNJGCIJXRNAE-UHFFFAOYSA-N
XLogP4.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
CID 138641547
2-[(6S)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-hydroxyethyl)-2-oxopiperidin-3-yl]acetic acid
CID 138641350
N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide
CID 138642050
2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138642501
2-[(3R)-6-(4-chlorophenyl)-2-oxo-1-[(3S)-6,6,6-trifluoro-5-hydroxyhexan-3-yl]piperidin-3-yl]acetic acid
CID 170300097
2-[6-(4-chlorophenyl)-2-oxo-1-pyrimidin-2-ylpiperidin-3-yl]acetic acid
CID 138641934
2-[(2S,5R,6R)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonylanilino)ethyl]-3-oxo-6-[(3E)-penta-1,3-dien-3-yl]morpholin-2-yl]acetic acid
CID 89490861
chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane
CID 145381931
2-[(3R)-6-(4-chlorophenyl)-1-(1-cyclopropylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 138641775
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490691
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid
CID 163661108
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490548

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid (CID 138642035) is 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid is CS(=O)N(CC(C1CC1)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is HGKNJGCIJXRNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4S/c1-33(32)27(21-5-3-2-4-6-21)16-23(18-7-8-18)28-22(17-9-12-20(26)13-10-17)14-11-19(25(28)31)15-24(29)30/h2-6,9-10,12-13,18-19,22-23H,7-8,11,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 489.04 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-methylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 138642035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).