1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C22H28N4O5S2 — CID 174704435

IUPAC1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCC(S(C)(=O)=O)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H28N4O5S2/c1-3-21(26-13-10-19(11-14-26)32(2,28)29)33(30,31)20-8-6-18(7-9-20)25-22(27)24-16-17-5-4-12-23-15-17/h3-9,12,15,19,21H,1,10-11,13-14,16H2,2H3,(H2,24,25,27)
InChIKeyWJAHGQMDCKZNEZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.20
Rot. Bonds8

About 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 174704435) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID174704435
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCC(S(C)(=O)=O)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H28N4O5S2/c1-3-21(26-13-10-19(11-14-26)32(2,28)29)33(30,31)20-8-6-18(7-9-20)25-22(27)24-16-17-5-4-12-23-15-17/h3-9,12,15,19,21H,1,10-11,13-14,16H2,2H3,(H2,24,25,27)
InChIKeyWJAHGQMDCKZNEZ-UHFFFAOYSA-N
XLogP2.20
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280062
1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280063
1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704475
1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174691793
1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
CID 174704660
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174691795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 174704435) is 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CC(N1CCC(S(C)(=O)=O)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is WJAHGQMDCKZNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-3-21(26-13-10-19(11-14-26)32(2,28)29)33(30,31)20-8-6-18(7-9-20)25-22(27)24-16-17-5-4-12-23-15-17/h3-9,12,15,19,21H,1,10-11,13-14,16H2,2H3,(H2,24,25,27).
What are the key properties of 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 492.62 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 174704435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).