1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide

C20H30N2O4S — CID 47742934

IUPAC1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)NCC2CCCOC2c2ccccc2)C1
InChIInChI=1S/C20H30N2O4S/c1-2-27(24,25)22-12-6-10-18(15-22)20(23)21-14-17-11-7-13-26-19(17)16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,21,23)
InChIKeyVAAGYDSGOOVSOR-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.33
Rot. Bonds6

About 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide

1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide (PubChem CID 47742934) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide
PubChem CID47742934
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)NCC2CCCOC2c2ccccc2)C1
InChIInChI=1S/C20H30N2O4S/c1-2-27(24,25)22-12-6-10-18(15-22)20(23)21-14-17-11-7-13-26-19(17)16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,21,23)
InChIKeyVAAGYDSGOOVSOR-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-acetyl-N-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 129400499
(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
CID 98004889
(2S,4S)-2-methyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120624612
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
1-benzylsulfonyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 120948133
1-ethylsulfonyl-N'-methyl-N'-phenylpiperidine-3-carbohydrazide
CID 126797972
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 94782843
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253811

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide (CID 47742934) is 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)NCC2CCCOC2c2ccccc2)C1.
What is the InChIKey of 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide?
The InChIKey is VAAGYDSGOOVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-2-27(24,25)22-12-6-10-18(15-22)20(23)21-14-17-11-7-13-26-19(17)16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,21,23).
What are the key properties of 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide?
1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 47742934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).