(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

C20H22N2O5S — CID 8700873

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-5-8-16(9-6-14)28(24,25)22-11-3-2-4-17(22)20(23)21-15-7-10-18-19(12-15)27-13-26-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyAEVKFGFZSAFGDX-KRWDZBQOSA-N
MW402.47 g/mol
LogP2.91
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide (PubChem CID 8700873) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
PubChem CID8700873
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-14-5-8-16(9-6-14)28(24,25)22-11-3-2-4-17(22)20(23)21-15-7-10-18-19(12-15)27-13-26-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyAEVKFGFZSAFGDX-KRWDZBQOSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672
N-(1,3-benzodioxol-5-yl)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 41411500
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511
N-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 4534701
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(2R)-N-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 27555576

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide (CID 8700873) is (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
The InChIKey is AEVKFGFZSAFGDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-14-5-8-16(9-6-14)28(24,25)22-11-3-2-4-17(22)20(23)21-15-7-10-18-19(12-15)27-13-26-18/h5-10,12,17H,2-4,11,13H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide?
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 8700873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).