1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea

C27H23F4N5O3S — CID 118514038

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1cccc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C27H23F4N5O3S/c1-36(22-6-2-4-19(15-22)33-20-5-3-7-23(16-20)40(32,38)39)21-11-9-18(10-12-21)34-26(37)35-25-14-17(27(29,30)31)8-13-24(25)28/h2-16,33H,1H3,(H2,32,38,39)(H2,34,35,37)
InChIKeyCPNPHAZEWUNUSH-UHFFFAOYSA-N
MW573.57 g/mol
LogP6.65
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea (PubChem CID 118514038) has the molecular formula C27H23F4N5O3S and a molecular weight of 573.57 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea
PubChem CID118514038
Molecular FormulaC27H23F4N5O3S
Molecular Weight573.57 g/mol
Exact Mass573.15
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1cccc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C27H23F4N5O3S/c1-36(22-6-2-4-19(15-22)33-20-5-3-7-23(16-20)40(32,38)39)21-11-9-18(10-12-21)34-26(37)35-25-14-17(27(29,30)31)8-13-24(25)28/h2-16,33H,1H3,(H2,32,38,39)(H2,34,35,37)
InChIKeyCPNPHAZEWUNUSH-UHFFFAOYSA-N
XLogP6.65
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]-3-phenylurea
CID 118514034
1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 142273204
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[2-(2,4-dichlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 71718728
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
1-[2-fluoro-4-[2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-4-methylsulfanylpyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143608070
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea (CID 118514038) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea is CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1cccc(Nc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea?
The InChIKey is CPNPHAZEWUNUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3S/c1-36(22-6-2-4-19(15-22)33-20-5-3-7-23(16-20)40(32,38)39)21-11-9-18(10-12-21)34-26(37)35-25-14-17(27(29,30)31)8-13-24(25)28/h2-16,33H,1H3,(H2,32,38,39)(H2,34,35,37).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea has a molecular weight of 573.57 g/mol, XLogP of 6.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[N-methyl-3-(3-sulfamoylanilino)anilino]phenyl]urea is sourced from PubChem (CID 118514038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).