1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H17F2N3O4S — CID 66611183

IUPAC1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(F)c(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1F
InChIInChI=1S/C20H17F2N3O4S/c1-29-18-9-17(22)19(10-16(18)21)30(27,28)15-6-4-14(5-7-15)25-20(26)24-12-13-3-2-8-23-11-13/h2-11H,12H2,1H3,(H2,24,25,26)
InChIKeyIYEMMWXRAFOJEZ-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.52
Rot. Bonds6

About 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611183) has the molecular formula C20H17F2N3O4S and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611183
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(F)c(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1F
InChIInChI=1S/C20H17F2N3O4S/c1-29-18-9-17(22)19(10-16(18)21)30(27,28)15-6-4-14(5-7-15)25-20(26)24-12-13-3-2-8-23-11-13/h2-11H,12H2,1H3,(H2,24,25,26)
InChIKeyIYEMMWXRAFOJEZ-UHFFFAOYSA-N
XLogP3.52
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
CID 56929167
1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
US9676721, 42 2-cyano-1-({4-[(3-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929641
1-[4-[[2-Methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610094
3-{4-[(5-Fluoro-2-methoxyphenyl)sulfamoyl]phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610693
1-(Pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
CID 66611098
3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
US9676721, 36 2-cyano-1-({4-[(3-fluoro-4-methoxybenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 87072943
1-[4-[[2-(Difluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 89845328
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 71655772
[(Pyridin-4-ylamino)-[[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]methylamino]methyl]cyanamide
CID 78225501
US9676721, 93 2-cyano-3-(pyridin-4-yl)-1-[(4-{[4-(trifluoromethoxy)benzene]sulfonyl}phenyl)methyl]guanidine
CID 56928575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611183) is 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(F)c(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1F.
What is the InChIKey of 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is IYEMMWXRAFOJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S/c1-29-18-9-17(22)19(10-16(18)21)30(27,28)15-6-4-14(5-7-15)25-20(26)24-12-13-3-2-8-23-11-13/h2-11H,12H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 433.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluoro-4-methoxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).