(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C20H25N3O4S — CID 126392756

IUPAC(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2)C1
InChIInChI=1S/C20H25N3O4S/c1-15-7-8-18(27-2)19(11-15)28(25,26)23-10-4-6-17(14-23)20(24)22-13-16-5-3-9-21-12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyCNBJJISNZCGZTR-KRWDZBQOSA-N
MW403.50 g/mol
LogP2.12
Rot. Bonds6

About (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 126392756) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID126392756
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2)C1
InChIInChI=1S/C20H25N3O4S/c1-15-7-8-18(27-2)19(11-15)28(25,26)23-10-4-6-17(14-23)20(24)22-13-16-5-3-9-21-12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyCNBJJISNZCGZTR-KRWDZBQOSA-N
XLogP2.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 126392758
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377
(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
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861855
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 28562138
(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 7379275
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3S)-N-(furan-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1249721
(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887
N-[(4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3244935

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 126392756) is (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccnc2)C1.
What is the InChIKey of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is CNBJJISNZCGZTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-7-8-18(27-2)19(11-15)28(25,26)23-10-4-6-17(14-23)20(24)22-13-16-5-3-9-21-12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 126392756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).