1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C23H25N5O3S — CID 174691795

IUPAC1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(c1ccc(N(C)C)nc1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H25N5O3S/c1-4-21(18-7-12-22(25-16-18)28(2)3)32(30,31)20-10-8-19(9-11-20)27-23(29)26-15-17-6-5-13-24-14-17/h4-14,16,21H,1,15H2,2-3H3,(H2,26,27,29)
InChIKeyDEZJKVCUJCJQCR-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.57
Rot. Bonds8

About 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 174691795) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID174691795
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(c1ccc(N(C)C)nc1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H25N5O3S/c1-4-21(18-7-12-22(25-16-18)28(2)3)32(30,31)20-10-8-19(9-11-20)27-23(29)26-15-17-6-5-13-24-14-17/h4-14,16,21H,1,15H2,2-3H3,(H2,26,27,29)
InChIKeyDEZJKVCUJCJQCR-UHFFFAOYSA-N
XLogP3.57
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(benzenesulfonyl)phenyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
CID 66614451
1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704435
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280063
1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618972
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-(pyridin-3-ylmethyl)-3-[4-[(2,4,6-trimethylcyclohexyl)sulfamoyl]phenyl]urea
CID 140925994
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280062

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 174691795) is 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CC(c1ccc(N(C)C)nc1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DEZJKVCUJCJQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-21(18-7-12-22(25-16-18)28(2)3)32(30,31)20-10-8-19(9-11-20)27-23(29)26-15-17-6-5-13-24-14-17/h4-14,16,21H,1,15H2,2-3H3,(H2,26,27,29).
What are the key properties of 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 451.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 174691795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).