1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C20H18FN3O3S — CID 66611677

IUPAC1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(F)ccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C20H18FN3O3S/c1-14-11-16(21)4-9-19(14)28(26,27)18-7-5-17(6-8-18)24-20(25)23-13-15-3-2-10-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyDTOVGUGMMVZYDO-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611677) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611677
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1cc(F)ccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C20H18FN3O3S/c1-14-11-16(21)4-9-19(14)28(26,27)18-7-5-17(6-8-18)24-20(25)23-13-15-3-2-10-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyDTOVGUGMMVZYDO-UHFFFAOYSA-N
XLogP3.68
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-Aminopyridin-3-Yl)methyl]-3-[4-(Phenylsulfonyl)phenyl]urea
CID 66610926
US9676721, 32 2-cyano-1-({4-[(3,5-difluorobenzene)sulfonyl]phenyl}methyl)-3-(pyridin-4-yl)guanidine
CID 56929542
1-(4-Methylsulfanylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 2826086
US9676721, 108 3-{[4-(benzenesulfonyl)phenyl]methyl}-2-cyano-1-(pyridin-4-yl)guanidine
CID 56928682
1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243
N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 56943206
N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 66609666
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-(1-Methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610560

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611677) is 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cc1cc(F)ccc1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DTOVGUGMMVZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-14-11-16(21)4-9-19(14)28(26,27)18-7-5-17(6-8-18)24-20(25)23-13-15-3-2-10-22-12-15/h2-12H,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 399.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).