N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide

C25H30ClN3O2S — CID 138642050

IUPACN-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide
SMILESC=CCC1CC[C@@H](c2ccc(Cl)cc2)N(C(CN(c2cccnc2)S(C)=O)C2CC2)C1=O
InChIInChI=1S/C25H30ClN3O2S/c1-3-5-20-11-14-23(18-9-12-21(26)13-10-18)29(25(20)30)24(19-7-8-19)17-28(32(2)31)22-6-4-15-27-16-22/h3-4,6,9-10,12-13,15-16,19-20,23-24H,1,5,7-8,11,14,17H2,2H3/t20?,23-,24?,32?/m0/s1
InChIKeyZWDDSRGJGNBRRY-WICIONODSA-N
MW472.05 g/mol
LogP5.17
Rot. Bonds9

About N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide

N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide (PubChem CID 138642050) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide.

Molecular Properties

Compound NameN-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide
PubChem CID138642050
Molecular FormulaC25H30ClN3O2S
Molecular Weight472.05 g/mol
Exact Mass471.17
IUPAC NameN-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide
SMILESC=CCC1CC[C@@H](c2ccc(Cl)cc2)N(C(CN(c2cccnc2)S(C)=O)C2CC2)C1=O
InChIInChI=1S/C25H30ClN3O2S/c1-3-5-20-11-14-23(18-9-12-21(26)13-10-18)29(25(20)30)24(19-7-8-19)17-28(32(2)31)22-6-4-15-27-16-22/h3-4,6,9-10,12-13,15-16,19-20,23-24H,1,5,7-8,11,14,17H2,2H3/t20?,23-,24?,32?/m0/s1
InChIKeyZWDDSRGJGNBRRY-WICIONODSA-N
XLogP5.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide?
The IUPAC name of N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide (CID 138642050) is N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide.
What is the SMILES notation for N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide?
The canonical SMILES for N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide is C=CCC1CC[C@@H](c2ccc(Cl)cc2)N(C(CN(c2cccnc2)S(C)=O)C2CC2)C1=O.
What is the InChIKey of N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide?
The InChIKey is ZWDDSRGJGNBRRY-WICIONODSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-3-5-20-11-14-23(18-9-12-21(26)13-10-18)29(25(20)30)24(19-7-8-19)17-28(32(2)31)22-6-4-15-27-16-22/h3-4,6,9-10,12-13,15-16,19-20,23-24H,1,5,7-8,11,14,17H2,2H3/t20?,23-,24?,32?/m0/s1.
What are the key properties of N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide?
N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide has a molecular weight of 472.05 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6S)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-pyridin-3-ylmethanesulfinamide is sourced from PubChem (CID 138642050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).