(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C27H34N2O4S — CID 69137732

IUPAC(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc(C3=CCN(C(=O)c4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1
InChIInChI=1S/C27H34N2O4S/c1-20(2)28-18-14-25(15-19-28)33-24-8-4-21(5-9-24)22-12-16-29(17-13-22)27(30)23-6-10-26(11-7-23)34(3,31)32/h4-12,20,25H,13-19H2,1-3H3
InChIKeyVUTGSSBHUVXFGE-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.27
Rot. Bonds6

About (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 69137732) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID69137732
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc(C3=CCN(C(=O)c4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1
InChIInChI=1S/C27H34N2O4S/c1-20(2)28-18-14-25(15-19-28)33-24-8-4-21(5-9-24)22-12-16-29(17-13-22)27(30)23-6-10-26(11-7-23)34(3,31)32/h4-12,20,25H,13-19H2,1-3H3
InChIKeyVUTGSSBHUVXFGE-UHFFFAOYSA-N
XLogP4.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
[4-(difluoromethylsulfonyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38167129
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
N,N-diethyl-4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
CID 47014257
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106
(3-methylsulfonylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38295435
trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91273291
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 94029523
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[4-(3-piperidin-1-ylcyclobutyl)oxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 44540674

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 69137732) is (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CC(C)N1CCC(Oc2ccc(C3=CCN(C(=O)c4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1.
What is the InChIKey of (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is VUTGSSBHUVXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-20(2)28-18-14-25(15-19-28)33-24-8-4-21(5-9-24)22-12-16-29(17-13-22)27(30)23-6-10-26(11-7-23)34(3,31)32/h4-12,20,25H,13-19H2,1-3H3.
What are the key properties of (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 482.65 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 69137732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).