1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide

C21H27ClFN3O2S — CID 131937999

IUPAC1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESCCN1CCC(N(CCc2ccccn2)S(=O)(=O)Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H27ClFN3O2S/c1-2-25-12-9-20(10-13-25)26(14-8-19-5-3-4-11-24-19)29(27,28)16-17-6-7-18(22)15-21(17)23/h3-7,11,15,20H,2,8-10,12-14,16H2,1H3
InChIKeyTXCHUTKOTPBRJQ-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.73
Rot. Bonds8

About 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide

1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide (PubChem CID 131937999) has the molecular formula C21H27ClFN3O2S and a molecular weight of 439.98 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide
PubChem CID131937999
Molecular FormulaC21H27ClFN3O2S
Molecular Weight439.98 g/mol
Exact Mass439.15
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide
SMILESCCN1CCC(N(CCc2ccccn2)S(=O)(=O)Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H27ClFN3O2S/c1-2-25-12-9-20(10-13-25)26(14-8-19-5-3-4-11-24-19)29(27,28)16-17-6-7-18(22)15-21(17)23/h3-7,11,15,20H,2,8-10,12-14,16H2,1H3
InChIKeyTXCHUTKOTPBRJQ-UHFFFAOYSA-N
XLogP3.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide (CID 131937999) is 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide is CCN1CCC(N(CCc2ccccn2)S(=O)(=O)Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide?
The InChIKey is TXCHUTKOTPBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O2S/c1-2-25-12-9-20(10-13-25)26(14-8-19-5-3-4-11-24-19)29(27,28)16-17-6-7-18(22)15-21(17)23/h3-7,11,15,20H,2,8-10,12-14,16H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide?
1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide has a molecular weight of 439.98 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 131937999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).