1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C20H16ClF3N4O4S — CID 66610775

IUPAC1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C20H16ClF3N4O4S/c21-17-10-15(5-8-18(17)32-20(22,23)24)28-33(30,31)16-6-3-14(4-7-16)27-19(29)26-12-13-2-1-9-25-11-13/h1-11,28H,12H2,(H2,26,27,29)
InChIKeyRZWAHDSIHWWETA-UHFFFAOYSA-N
MW500.89 g/mol
LogP4.76
Rot. Bonds7

About 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610775) has the molecular formula C20H16ClF3N4O4S and a molecular weight of 500.89 g/mol. Its IUPAC name is 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610775
Molecular FormulaC20H16ClF3N4O4S
Molecular Weight500.89 g/mol
Exact Mass500.05
IUPAC Name1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C20H16ClF3N4O4S/c21-17-10-15(5-8-18(17)32-20(22,23)24)28-33(30,31)16-6-3-14(4-7-16)27-19(29)26-12-13-2-1-9-25-11-13/h1-11,28H,12H2,(H2,26,27,29)
InChIKeyRZWAHDSIHWWETA-UHFFFAOYSA-N
XLogP4.76
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.89
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
1-[4-[[4-(chloromethoxy)-3-methylphenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 121316859
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(3-chloro-4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929341
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610132
1-[4-[[2,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907311
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610341
1-[4-[(4-methoxy-2-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610775) is 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RZWAHDSIHWWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O4S/c21-17-10-15(5-8-18(17)32-20(22,23)24)28-33(30,31)16-6-3-14(4-7-16)27-19(29)26-12-13-2-1-9-25-11-13/h1-11,28H,12H2,(H2,26,27,29).
What are the key properties of 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 500.89 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).