N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide

C20H30N2O4S — CID 86835660

IUPACN-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
SMILESCc1ccccc1C1(CNC(=O)C2CCCCN2S(C)(=O)=O)CCOCC1
InChIInChI=1S/C20H30N2O4S/c1-16-7-3-4-8-17(16)20(10-13-26-14-11-20)15-21-19(23)18-9-5-6-12-22(18)27(2,24)25/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,21,23)
InChIKeyRVJULPKCKYENPK-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.97
Rot. Bonds5

About N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide

N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide (PubChem CID 86835660) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
PubChem CID86835660
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
SMILESCc1ccccc1C1(CNC(=O)C2CCCCN2S(C)(=O)=O)CCOCC1
InChIInChI=1S/C20H30N2O4S/c1-16-7-3-4-8-17(16)20(10-13-26-14-11-20)15-21-19(23)18-9-5-6-12-22(18)27(2,24)25/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,21,23)
InChIKeyRVJULPKCKYENPK-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94626737
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119749801
2-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]oxane-3-carboxamide
CID 129000644
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 47071133
9-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987365
2-chloro-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 154856535
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55522001
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55745993
1-(furan-2-carbonyl)-N-[[1-(2-methylphenyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
CID 86878757
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
(2R)-1-methylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 39855260
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]cyclopropanecarboxamide
CID 27449334

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide?
The IUPAC name of N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide (CID 86835660) is N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide is Cc1ccccc1C1(CNC(=O)C2CCCCN2S(C)(=O)=O)CCOCC1.
What is the InChIKey of N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide?
The InChIKey is RVJULPKCKYENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-16-7-3-4-8-17(16)20(10-13-26-14-11-20)15-21-19(23)18-9-5-6-12-22(18)27(2,24)25/h3-4,7-8,18H,5-6,9-15H2,1-2H3,(H,21,23).
What are the key properties of N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide?
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 86835660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).