2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide

C21H25Cl2N3O3S — CID 11583627

IUPAC2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O3S/c1-3-30(28,29)26-12-9-21(10-13-26,19-6-4-5-11-24-19)15(2)25-20(27)17-8-7-16(22)14-18(17)23/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyXRKMEJDSORJVLW-HNNXBMFYSA-N
MW470.42 g/mol
LogP3.89
Rot. Bonds6

About 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide

2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide (PubChem CID 11583627) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
PubChem CID11583627
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
SMILESCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O3S/c1-3-30(28,29)26-12-9-21(10-13-26,19-6-4-5-11-24-19)15(2)25-20(27)17-8-7-16(22)14-18(17)23/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyXRKMEJDSORJVLW-HNNXBMFYSA-N
XLogP3.89
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide (CID 11583627) is 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide is CCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is XRKMEJDSORJVLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-3-30(28,29)26-12-9-21(10-13-26,19-6-4-5-11-24-19)15(2)25-20(27)17-8-7-16(22)14-18(17)23/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide?
2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 470.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 11583627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).