1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H16F6N4O3S — CID 88907311

IUPAC1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N4O3S/c22-20(23,24)14-3-8-17(21(25,26)27)18(10-14)31-35(33,34)16-6-4-15(5-7-16)30-19(32)29-12-13-2-1-9-28-11-13/h1-11,31H,12H2,(H2,29,30,32)
InChIKeyLROPJEYCILXLAU-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.24
Rot. Bonds6

About 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 88907311) has the molecular formula C21H16F6N4O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID88907311
Molecular FormulaC21H16F6N4O3S
Molecular Weight518.44 g/mol
Exact Mass518.08
IUPAC Name1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)cc1
InChIInChI=1S/C21H16F6N4O3S/c22-20(23,24)14-3-8-17(21(25,26)27)18(10-14)31-35(33,34)16-6-4-15(5-7-16)30-19(32)29-12-13-2-1-9-28-11-13/h1-11,31H,12H2,(H2,29,30,32)
InChIKeyLROPJEYCILXLAU-UHFFFAOYSA-N
XLogP5.24
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-[4-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 161238203
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610775
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610845
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 88907311) is 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is LROPJEYCILXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3S/c22-20(23,24)14-3-8-17(21(25,26)27)18(10-14)31-35(33,34)16-6-4-15(5-7-16)30-19(32)29-12-13-2-1-9-28-11-13/h1-11,31H,12H2,(H2,29,30,32).
What are the key properties of 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 518.44 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 88907311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).