1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea

C20H26N4O4S — CID 90521691

IUPAC1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C20H26N4O4S/c1-2-28-18-7-5-17(6-8-18)23-20(25)22-14-16-9-12-24(13-10-16)29(26,27)19-4-3-11-21-15-19/h3-8,11,15-16H,2,9-10,12-14H2,1H3,(H2,22,23,25)
InChIKeySPHYSBOMPOWIIO-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.70
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea

1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea (PubChem CID 90521691) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
PubChem CID90521691
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C20H26N4O4S/c1-2-28-18-7-5-17(6-8-18)23-20(25)22-14-16-9-12-24(13-10-16)29(26,27)19-4-3-11-21-15-19/h3-8,11,15-16H,2,9-10,12-14H2,1H3,(H2,22,23,25)
InChIKeySPHYSBOMPOWIIO-UHFFFAOYSA-N
XLogP2.70
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521683
N'-(4-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521056
1-(4-ethoxyphenyl)-3-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]urea
CID 121109156
N'-[4-(dimethylamino)phenyl]-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521084
N-propyl-N'-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521045
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521047
1-(4-ethoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108693
N-[2-(4-ethoxyphenoxy)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39909181
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521064
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea (CID 90521691) is 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea is CCOc1ccc(NC(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
The InChIKey is SPHYSBOMPOWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-2-28-18-7-5-17(6-8-18)23-20(25)22-14-16-9-12-24(13-10-16)29(26,27)19-4-3-11-21-15-19/h3-8,11,15-16H,2,9-10,12-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea?
1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea has a molecular weight of 418.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 90521691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).