(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H23ClN2O6S — CID 2226519

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl
InChIInChI=1S/C21H23ClN2O6S/c1-28-18-7-5-16(10-17(18)22)31(26,27)24-8-2-3-15(12-24)21(25)23-11-14-4-6-19-20(9-14)30-13-29-19/h4-7,9-10,15H,2-3,8,11-13H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeySNGBHOZTPZQFMD-OAHLLOKOSA-N
MW466.94 g/mol
LogP2.79
Rot. Bonds6

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2226519) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2226519
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl
InChIInChI=1S/C21H23ClN2O6S/c1-28-18-7-5-16(10-17(18)22)31(26,27)24-8-2-3-15(12-24)21(25)23-11-14-4-6-19-20(9-14)30-13-29-19/h4-7,9-10,15H,2-3,8,11-13H2,1H3,(H,23,25)/t15-/m1/s1
InChIKeySNGBHOZTPZQFMD-OAHLLOKOSA-N
XLogP2.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 94861838
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674
1-(1,3-benzodioxol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 3214811
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872913
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100796009
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 2989290
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 2226519) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1Cl.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SNGBHOZTPZQFMD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-28-18-7-5-16(10-17(18)22)31(26,27)24-8-2-3-15(12-24)21(25)23-11-14-4-6-19-20(9-14)30-13-29-19/h4-7,9-10,15H,2-3,8,11-13H2,1H3,(H,23,25)/t15-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 466.94 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2226519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).