N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide

C18H27ClN2O4S — CID 97280553

IUPACN-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide
SMILESCCCS(=O)(=O)N1CCC[C@@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1
InChIInChI=1S/C18H27ClN2O4S/c1-3-11-26(23,24)21-10-4-5-14(13-21)6-9-18(22)20-16-12-15(19)7-8-17(16)25-2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyMVIZBMSRBVLRQX-AWEZNQCLSA-N
MW402.94 g/mol
LogP3.52
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide (PubChem CID 97280553) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide
PubChem CID97280553
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide
SMILESCCCS(=O)(=O)N1CCC[C@@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1
InChIInChI=1S/C18H27ClN2O4S/c1-3-11-26(23,24)21-10-4-5-14(13-21)6-9-18(22)20-16-12-15(19)7-8-17(16)25-2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyMVIZBMSRBVLRQX-AWEZNQCLSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide (CID 97280553) is N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide is CCCS(=O)(=O)N1CCC[C@@H](CCC(=O)Nc2cc(Cl)ccc2OC)C1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide?
The InChIKey is MVIZBMSRBVLRQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-3-11-26(23,24)21-10-4-5-14(13-21)6-9-18(22)20-16-12-15(19)7-8-17(16)25-2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,22)/t14-/m0/s1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide has a molecular weight of 402.94 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-propylsulfonylpiperidin-3-yl]propanamide is sourced from PubChem (CID 97280553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).