1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea

C23H22F3N3O6S — CID 175601991

IUPAC1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea
SMILESCC(Oc1ccc(NC(=O)Nc2ccc(O)c(NS(C)(=O)=O)c2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O6S/c1-14(15-3-8-19(9-4-15)35-23(24,25)26)34-18-10-5-16(6-11-18)27-22(31)28-17-7-12-21(30)20(13-17)29-36(2,32)33/h3-14,29-30H,1-2H3,(H2,27,28,31)
InChIKeyBGJNNYYAJOXHJG-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.45
Rot. Bonds8

About 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea

1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea (PubChem CID 175601991) has the molecular formula C23H22F3N3O6S and a molecular weight of 525.51 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea
PubChem CID175601991
Molecular FormulaC23H22F3N3O6S
Molecular Weight525.51 g/mol
Exact Mass525.12
IUPAC Name1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea
SMILESCC(Oc1ccc(NC(=O)Nc2ccc(O)c(NS(C)(=O)=O)c2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3N3O6S/c1-14(15-3-8-19(9-4-15)35-23(24,25)26)34-18-10-5-16(6-11-18)27-22(31)28-17-7-12-21(30)20(13-17)29-36(2,32)33/h3-14,29-30H,1-2H3,(H2,27,28,31)
InChIKeyBGJNNYYAJOXHJG-UHFFFAOYSA-N
XLogP5.45
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea
CID 175601959
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
CID 47502526
1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 51944392
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
CID 175602052
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
2-(3,4-dimethylphenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166592
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
2-naphthalen-2-yloxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133168907

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea?
The IUPAC name of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea (CID 175601991) is 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea.
What is the SMILES notation for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea?
The canonical SMILES for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea is CC(Oc1ccc(NC(=O)Nc2ccc(O)c(NS(C)(=O)=O)c2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea?
The InChIKey is BGJNNYYAJOXHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6S/c1-14(15-3-8-19(9-4-15)35-23(24,25)26)34-18-10-5-16(6-11-18)27-22(31)28-17-7-12-21(30)20(13-17)29-36(2,32)33/h3-14,29-30H,1-2H3,(H2,27,28,31).
What are the key properties of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea?
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea has a molecular weight of 525.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea is sourced from PubChem (CID 175601991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).