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

C26H31ClN2O4S — CID 138641547

IUPAC2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
SMILESCCS(=O)N(CC(C1CC1)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H31ClN2O4S/c1-2-34(33)28(22-6-4-3-5-7-22)17-24(19-8-9-19)29-23(18-10-13-21(27)14-11-18)15-12-20(26(29)32)16-25(30)31/h3-7,10-11,13-14,19-20,23-24H,2,8-9,12,15-17H2,1H3,(H,30,31)
InChIKeyBAVRRWRFBLOPFP-UHFFFAOYSA-N
MW503.06 g/mol
LogP5.06
Rot. Bonds10

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

2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 138641547) has the molecular formula C26H31ClN2O4S and a molecular weight of 503.06 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID138641547
Molecular FormulaC26H31ClN2O4S
Molecular Weight503.06 g/mol
Exact Mass502.17
IUPAC Name2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid
SMILESCCS(=O)N(CC(C1CC1)N1C(=O)C(CC(=O)O)CCC1c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H31ClN2O4S/c1-2-34(33)28(22-6-4-3-5-7-22)17-24(19-8-9-19)29-23(18-10-13-21(27)14-11-18)15-12-20(26(29)32)16-25(30)31/h3-7,10-11,13-14,19-20,23-24H,2,8-9,12,15-17H2,1H3,(H,30,31)
InChIKeyBAVRRWRFBLOPFP-UHFFFAOYSA-N
XLogP5.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.06
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid (CID 138641547) is 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid is CCS(=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-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is BAVRRWRFBLOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4S/c1-2-34(33)28(22-6-4-3-5-7-22)17-24(19-8-9-19)29-23(18-10-13-21(27)14-11-18)15-12-20(26(29)32)16-25(30)31/h3-7,10-11,13-14,19-20,23-24H,2,8-9,12,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid?
2-[6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(N-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 503.06 g/mol, XLogP of 5.06, 10 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-ethylsulfinylanilino)ethyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 138641547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).