1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H19F3N4O3S — CID 66610159

IUPAC1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O3S/c1-14-4-5-17(11-19(14)21(22,23)24)28-32(30,31)18-8-6-16(7-9-18)27-20(29)26-13-15-3-2-10-25-12-15/h2-12,28H,13H2,1H3,(H2,26,27,29)
InChIKeyMISKQEHQAFEKGT-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.53
Rot. Bonds6

About 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610159) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610159
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O3S/c1-14-4-5-17(11-19(14)21(22,23)24)28-32(30,31)18-8-6-16(7-9-18)27-20(29)26-13-15-3-2-10-25-12-15/h2-12,28H,13H2,1H3,(H2,26,27,29)
InChIKeyMISKQEHQAFEKGT-UHFFFAOYSA-N
XLogP4.53
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Torasemide
CID 41781
N-[4-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1088545
1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243
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
1-[4-(3-Methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610937
1-(Pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)urea
CID 66611001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610159) is 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is MISKQEHQAFEKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-14-4-5-17(11-19(14)21(22,23)24)28-32(30,31)18-8-6-16(7-9-18)27-20(29)26-13-15-3-2-10-25-12-15/h2-12,28H,13H2,1H3,(H2,26,27,29).
What are the key properties of 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 464.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).