1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H26N4O4S — CID 66610612

IUPAC1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOCC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C20H26N4O4S/c1-28-15-16-8-11-24(12-9-16)29(26,27)19-6-4-18(5-7-19)23-20(25)22-14-17-3-2-10-21-13-17/h2-7,10,13,16H,8-9,11-12,14-15H2,1H3,(H2,22,23,25)
InChIKeyJFFBMYWKPNNKOI-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.45
Rot. Bonds7

About 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610612) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610612
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOCC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C20H26N4O4S/c1-28-15-16-8-11-24(12-9-16)29(26,27)19-6-4-18(5-7-19)23-20(25)22-14-17-3-2-10-21-13-17/h2-7,10,13,16H,8-9,11-12,14-15H2,1H3,(H2,22,23,25)
InChIKeyJFFBMYWKPNNKOI-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71735009
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922
1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614096
1-[4-[4-(3-chlorocyclohexyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610612) is 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is COCC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JFFBMYWKPNNKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-28-15-16-8-11-24(12-9-16)29(26,27)19-6-4-18(5-7-19)23-20(25)22-14-17-3-2-10-21-13-17/h2-7,10,13,16H,8-9,11-12,14-15H2,1H3,(H2,22,23,25).
What are the key properties of 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 418.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).