N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

C16H24N2O4S2 — CID 97416883

IUPACN-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCSc1ccc([C@H](O)CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H24N2O4S2/c1-23-14-5-3-12(4-6-14)15(19)11-17-16(20)13-7-9-18(10-8-13)24(2,21)22/h3-6,13,15,19H,7-11H2,1-2H3,(H,17,20)/t15-/m1/s1
InChIKeyIUVQUGFBKVIJHX-OAHLLOKOSA-N
MW372.51 g/mol
LogP1.23
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 97416883) has the molecular formula C16H24N2O4S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID97416883
Molecular FormulaC16H24N2O4S2
Molecular Weight372.51 g/mol
Exact Mass372.12
IUPAC NameN-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCSc1ccc([C@H](O)CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C16H24N2O4S2/c1-23-14-5-3-12(4-6-14)15(19)11-17-16(20)13-7-9-18(10-8-13)24(2,21)22/h3-6,13,15,19H,7-11H2,1-2H3,(H,17,20)/t15-/m1/s1
InChIKeyIUVQUGFBKVIJHX-OAHLLOKOSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 90613388
1-methylsulfonyl-N-[(2S)-2-phenylbutyl]piperidine-4-carboxamide
CID 30016105
1-methylsulfonyl-N-(2-phenyl-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110357434
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 119233765
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 32634657
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 97416896
1-cyclohexyl-N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 97195508
N-(2-ethylhexyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 133211188
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 34967946
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55655582
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 97416883) is N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is CSc1ccc([C@H](O)CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is IUVQUGFBKVIJHX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O4S2/c1-23-14-5-3-12(4-6-14)15(19)11-17-16(20)13-7-9-18(10-8-13)24(2,21)22/h3-6,13,15,19H,7-11H2,1-2H3,(H,17,20)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 97416883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).