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

C23H31N5O4S — CID 175280063

IUPAC1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCN(CCOC)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H31N5O4S/c1-3-22(28-13-11-27(12-14-28)15-16-32-2)33(30,31)21-8-6-20(7-9-21)26-23(29)25-18-19-5-4-10-24-17-19/h3-10,17,22H,1,11-16,18H2,2H3,(H2,25,26,29)
InChIKeyIHNRMXDJDXXZGP-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.95
Rot. Bonds10

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

1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 175280063) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID175280063
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCN(CCOC)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H31N5O4S/c1-3-22(28-13-11-27(12-14-28)15-16-32-2)33(30,31)21-8-6-20(7-9-21)26-23(29)25-18-19-5-4-10-24-17-19/h3-10,17,22H,1,11-16,18H2,2H3,(H2,25,26,29)
InChIKeyIHNRMXDJDXXZGP-UHFFFAOYSA-N
XLogP1.95
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.95
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-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704435
1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280062
1-[4-[1-[4-(2,3-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-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
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
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929066
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 175280063) is 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CC(N1CCN(CCOC)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is IHNRMXDJDXXZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-3-22(28-13-11-27(12-14-28)15-16-32-2)33(30,31)21-8-6-20(7-9-21)26-23(29)25-18-19-5-4-10-24-17-19/h3-10,17,22H,1,11-16,18H2,2H3,(H2,25,26,29).
What are the key properties of 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 473.60 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 175280063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).