(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H24N2O6S — CID 126397193

IUPAC(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H24N2O6S/c1-14-5-7-18(27-2)20(10-14)30(25,26)23-9-3-4-15(12-23)21(24)22-16-6-8-17-19(11-16)29-13-28-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeySMKUYJWAXGIJHJ-OAHLLOKOSA-N
MW432.50 g/mol
LogP2.77
Rot. Bonds5

About (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 126397193) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID126397193
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H24N2O6S/c1-14-5-7-18(27-2)20(10-14)30(25,26)23-9-3-4-15(12-23)21(24)22-16-6-8-17-19(11-16)29-13-28-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1
InChIKeySMKUYJWAXGIJHJ-OAHLLOKOSA-N
XLogP2.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2230257
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 3899735
(3S)-N-(3-acetylphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302815
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3937538
ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302811
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3R)-N-(2,6-difluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397204

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 126397193) is (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SMKUYJWAXGIJHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-5-7-18(27-2)20(10-14)30(25,26)23-9-3-4-15(12-23)21(24)22-16-6-8-17-19(11-16)29-13-28-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.77, 5 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-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 126397193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).