(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide

C21H25ClN2O5S — CID 28549718

IUPAC(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-10-5-15(12-20(19)29-2)13-23-21(25)16-4-3-11-24(14-16)30(26,27)18-8-6-17(22)7-9-18/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyVVVZGXRFJPQTGD-MRXNPFEDSA-N
MW452.96 g/mol
LogP3.07
Rot. Bonds7

About (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide

(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 28549718) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID28549718
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-10-5-15(12-20(19)29-2)13-23-21(25)16-4-3-11-24(14-16)30(26,27)18-8-6-17(22)7-9-18/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyVVVZGXRFJPQTGD-MRXNPFEDSA-N
XLogP3.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100675418
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43872945
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550070
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide (CID 28549718) is (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OC.
What is the InChIKey of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VVVZGXRFJPQTGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-28-19-10-5-15(12-20(19)29-2)13-23-21(25)16-4-3-11-24(14-16)30(26,27)18-8-6-17(22)7-9-18/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 28549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).