(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide

C23H28N2O4S — CID 124751640

IUPAC(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
SMILESCN1CCCC[C@H]1C(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1
InChIInChI=1S/C23H28N2O4S/c1-25-12-4-3-5-21(25)23(26)24-15-19-14-18-13-17(8-11-22(18)29-19)16-6-9-20(10-7-16)30(2,27)28/h6-11,13,19,21H,3-5,12,14-15H2,1-2H3,(H,24,26)/t19-,21+/m1/s1
InChIKeyHESGULPANIIOMJ-CTNGQTDRSA-N
MW428.55 g/mol
LogP2.66
Rot. Bonds5

About (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide

(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide (PubChem CID 124751640) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
PubChem CID124751640
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide
SMILESCN1CCCC[C@H]1C(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1
InChIInChI=1S/C23H28N2O4S/c1-25-12-4-3-5-21(25)23(26)24-15-19-14-18-13-17(8-11-22(18)29-19)16-6-9-20(10-7-16)30(2,27)28/h6-11,13,19,21H,3-5,12,14-15H2,1-2H3,(H,24,26)/t19-,21+/m1/s1
InChIKeyHESGULPANIIOMJ-CTNGQTDRSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45189932
N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 42330235
3-methyl-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-2-carboxamide
CID 45189912
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 45193067
2-(4-methylphenoxy)-N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42272579
N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 45189974
(E)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 45186351
1-(4-chlorophenyl)-N-[[5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 45192412
N-[[(2S)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42331071
(2R)-N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42423325
N-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexanecarboxamide
CID 46090243
(4S)-2,2-dimethyl-N-[[(2R)-5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 26274792

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide (CID 124751640) is (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide is CN1CCCC[C@H]1C(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1.
What is the InChIKey of (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide?
The InChIKey is HESGULPANIIOMJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-25-12-4-3-5-21(25)23(26)24-15-19-14-18-13-17(8-11-22(18)29-19)16-6-9-20(10-7-16)30(2,27)28/h6-11,13,19,21H,3-5,12,14-15H2,1-2H3,(H,24,26)/t19-,21+/m1/s1.
What are the key properties of (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide?
(2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[[(2R)-5-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 124751640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).