1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

C20H19FN4O3S — CID 135222599

IUPAC1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C20H19FN4O3S/c21-19-4-2-1-3-16(19)14-29(27,28)25-18-7-5-17(6-8-18)24-20(26)23-13-15-9-11-22-12-10-15/h1-12,25H,13-14H2,(H2,23,24,26)
InChIKeyCRXRDCXURJJJMM-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.48
Rot. Bonds7

About 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135222599) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135222599
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C20H19FN4O3S/c21-19-4-2-1-3-16(19)14-29(27,28)25-18-7-5-17(6-8-18)24-20(26)23-13-15-9-11-22-12-10-15/h1-12,25H,13-14H2,(H2,23,24,26)
InChIKeyCRXRDCXURJJJMM-UHFFFAOYSA-N
XLogP3.48
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Torasemide
CID 41781
N-(4-fluorophenyl)-N'-[2-(4-pyridinyl)ethyl]urea
CID 894512
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-3-ylurea
CID 51264526
1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243
1-Benzyl-3-[4-(4-pyridinyl)phenyl]urea
CID 57664030
1-(4-(Phenylsulfonyl)phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610067
1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610210
1-[4-(Azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610338
1-[(5-Fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610375
1-[4-(Butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610702
1-(4-Piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610798
1-[4-(4-Methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610852

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135222599) is 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is CRXRDCXURJJJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c21-19-4-2-1-3-16(19)14-29(27,28)25-18-7-5-17(6-8-18)24-20(26)23-13-15-9-11-22-12-10-15/h1-12,25H,13-14H2,(H2,23,24,26).
What are the key properties of 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 414.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135222599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).