(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide

C20H30N2O4S — CID 98004889

IUPAC(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)C1
InChIInChI=1S/C20H30N2O4S/c1-2-27(24,25)22-12-6-7-17(15-22)19(23)21-16-20(10-13-26-14-11-20)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJJNWUAOPZVAGOJ-KRWDZBQOSA-N
MW394.54 g/mol
LogP1.91
Rot. Bonds6

About (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 98004889) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
PubChem CID98004889
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)C1
InChIInChI=1S/C20H30N2O4S/c1-2-27(24,25)22-12-6-7-17(15-22)19(23)21-16-20(10-13-26-14-11-20)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyJJNWUAOPZVAGOJ-KRWDZBQOSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
CID 100663435
1-(4-methylphenyl)sulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
CID 133168162
1-(dimethylsulfamoyl)-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 56921660
1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
CID 20869012
N-[(1-phenylcyclohexyl)methyl]oxane-4-carboxamide
CID 51078296
cis-(1R,3S)-3-hydroxy-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 99779324
1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide
CID 47742934
1-N-phenyl-3-N-[(1-phenylcyclobutyl)methyl]piperidine-1,3-dicarboxamide
CID 24614563
(2S,4S)-2-methyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 120623333
(3S)-1-ethylsulfonyl-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 94782843
3-amino-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731085
N-[(1-phenylcyclopentyl)methyl]cyclohexanecarboxamide
CID 18128273

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide (CID 98004889) is (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCC2(c3ccccc3)CCOCC2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide?
The InChIKey is JJNWUAOPZVAGOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-2-27(24,25)22-12-6-7-17(15-22)19(23)21-16-20(10-13-26-14-11-20)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 98004889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).