1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea

C20H14F2N4O3S — CID 135222591

IUPAC1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESN#Cc1cc(NC(=O)NCc2ccncc2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H14F2N4O3S/c21-15-8-16(22)10-18(9-15)30(28,29)19-2-1-17(7-14(19)11-23)26-20(27)25-12-13-3-5-24-6-4-13/h1-10H,12H2,(H2,25,26,27)
InChIKeyPNOCICWKOJWCMC-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.39
Rot. Bonds5

About 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea

1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222591) has the molecular formula C20H14F2N4O3S and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222591
Molecular FormulaC20H14F2N4O3S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Name1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
SMILESN#Cc1cc(NC(=O)NCc2ccncc2)ccc1S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C20H14F2N4O3S/c21-15-8-16(22)10-18(9-15)30(28,29)19-2-1-17(7-14(19)11-23)26-20(27)25-12-13-3-5-24-6-4-13/h1-10H,12H2,(H2,25,26,27)
InChIKeyPNOCICWKOJWCMC-UHFFFAOYSA-N
XLogP3.39
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778558
1-[4-[(4-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231176
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
N-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135222520
N-ethyl-4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 164515186
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231518
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 163372167
N-[2-(4-fluorophenyl)ethyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231083

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222591) is 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea is N#Cc1cc(NC(=O)NCc2ccncc2)ccc1S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is PNOCICWKOJWCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3S/c21-15-8-16(22)10-18(9-15)30(28,29)19-2-1-17(7-14(19)11-23)26-20(27)25-12-13-3-5-24-6-4-13/h1-10H,12H2,(H2,25,26,27).
What are the key properties of 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea?
1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 428.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(3,5-difluorophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).