1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide

C21H34N2O5S — CID 51940554

IUPAC1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(OCC(C)C)c(OC)c2)CC1
InChIInChI=1S/C21H34N2O5S/c1-6-29(25,26)23-11-9-17(10-12-23)21(24)22-16(4)18-7-8-19(20(13-18)27-5)28-14-15(2)3/h7-8,13,15-17H,6,9-12,14H2,1-5H3,(H,22,24)/t16-/m1/s1
InChIKeyPKUWXNBKAWJDBF-MRXNPFEDSA-N
MW426.58 g/mol
LogP2.97
Rot. Bonds9

About 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 51940554) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
PubChem CID51940554
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(OCC(C)C)c(OC)c2)CC1
InChIInChI=1S/C21H34N2O5S/c1-6-29(25,26)23-11-9-17(10-12-23)21(24)22-16(4)18-7-8-19(20(13-18)27-5)28-14-15(2)3/h7-8,13,15-17H,6,9-12,14H2,1-5H3,(H,22,24)/t16-/m1/s1
InChIKeyPKUWXNBKAWJDBF-MRXNPFEDSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 119294139
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92675014
1-(2,4-difluorobenzoyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 55637704
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551671
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92674146
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119732102
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 42958521
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551367
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 27782107

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide (CID 51940554) is 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(OCC(C)C)c(OC)c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is PKUWXNBKAWJDBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-6-29(25,26)23-11-9-17(10-12-23)21(24)22-16(4)18-7-8-19(20(13-18)27-5)28-14-15(2)3/h7-8,13,15-17H,6,9-12,14H2,1-5H3,(H,22,24)/t16-/m1/s1.
What are the key properties of 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 51940554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).