(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide

C22H28N2O4S — CID 99254445

IUPAC(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-10-12-20(13-11-17)28-16-18(2)23-22(25)19-7-6-14-24(15-19)29(26,27)21-8-4-3-5-9-21/h3-5,8-13,18-19H,6-7,14-16H2,1-2H3,(H,23,25)/t18-,19-/m1/s1
InChIKeyBMAPVWZJTGHLNL-RTBURBONSA-N
MW416.54 g/mol
LogP2.98
Rot. Bonds7

About (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide (PubChem CID 99254445) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
PubChem CID99254445
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-10-12-20(13-11-17)28-16-18(2)23-22(25)19-7-6-14-24(15-19)29(26,27)21-8-4-3-5-9-21/h3-5,8-13,18-19H,6-7,14-16H2,1-2H3,(H,23,25)/t18-,19-/m1/s1
InChIKeyBMAPVWZJTGHLNL-RTBURBONSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666449
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100658335
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100675994
(3S)-1-methylsulfonyl-N-[(2S)-1-phenoxypropan-2-yl]piperidine-3-carboxamide
CID 94625034
(3R)-1-methyl-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 99970521
1-(benzenesulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167037
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
1-(4-methoxyphenyl)sulfonyl-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167697
(3R)-1-ethylsulfonyl-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 125042732
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100675979
1-(benzenesulfonyl)-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167070

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide (CID 99254445) is (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide is Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide?
The InChIKey is BMAPVWZJTGHLNL-RTBURBONSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-10-12-20(13-11-17)28-16-18(2)23-22(25)19-7-6-14-24(15-19)29(26,27)21-8-4-3-5-9-21/h3-5,8-13,18-19H,6-7,14-16H2,1-2H3,(H,23,25)/t18-,19-/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 99254445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).