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

C21H19F3N4O4S — CID 66610094

IUPAC1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H19F3N4O4S/c1-32-19-9-4-15(21(22,23)24)11-18(19)28-33(30,31)17-7-5-16(6-8-17)27-20(29)26-13-14-3-2-10-25-12-14/h2-12,28H,13H2,1H3,(H2,26,27,29)
InChIKeyPXRLVKZYIWCTGT-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.23
Rot. Bonds7

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

1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610094) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610094
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H19F3N4O4S/c1-32-19-9-4-15(21(22,23)24)11-18(19)28-33(30,31)17-7-5-16(6-8-17)27-20(29)26-13-14-3-2-10-25-12-14/h2-12,28H,13H2,1H3,(H2,26,27,29)
InChIKeyPXRLVKZYIWCTGT-UHFFFAOYSA-N
XLogP4.23
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
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
1-[4-[[2-(Difluoromethoxy)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 89845328
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3236903
2,5-difluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 3237833
1-(3-Benzyloxy-2-pyridyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 11567780
1-(3-Benzyloxy-2-pyridyl)-3-(4-sulfamoylphenyl)urea
CID 11632684
N-(2-methoxy-5-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 20855565
4-[(4-methoxyphenyl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
CID 45113143
1-[4-(Benzenesulfonyl)phenyl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 71655772

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610094) is 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is PXRLVKZYIWCTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-32-19-9-4-15(21(22,23)24)11-18(19)28-33(30,31)17-7-5-16(6-8-17)27-20(29)26-13-14-3-2-10-25-12-14/h2-12,28H,13H2,1H3,(H2,26,27,29).
What are the key properties of 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 480.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).