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

C24H24F3N3O5S2 — CID 175601959

IUPAC1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea
SMILESCS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(SCCCc3ccc(OC(F)(F)F)cc3)cc2)ccc1O
InChIInChI=1S/C24H24F3N3O5S2/c1-37(33,34)30-21-15-18(8-13-22(21)31)29-23(32)28-17-6-11-20(12-7-17)36-14-2-3-16-4-9-19(10-5-16)35-24(25,26)27/h4-13,15,30-31H,2-3,14H2,1H3,(H2,28,29,32)
InChIKeyAXYBDSGPLVBYFA-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.03
Rot. Bonds10

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

1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea (PubChem CID 175601959) has the molecular formula C24H24F3N3O5S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea
PubChem CID175601959
Molecular FormulaC24H24F3N3O5S2
Molecular Weight555.60 g/mol
Exact Mass555.11
IUPAC Name1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea
SMILESCS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(SCCCc3ccc(OC(F)(F)F)cc3)cc2)ccc1O
InChIInChI=1S/C24H24F3N3O5S2/c1-37(33,34)30-21-15-18(8-13-22(21)31)29-23(32)28-17-6-11-20(12-7-17)36-14-2-3-16-4-9-19(10-5-16)35-24(25,26)27/h4-13,15,30-31H,2-3,14H2,1H3,(H2,28,29,32)
InChIKeyAXYBDSGPLVBYFA-UHFFFAOYSA-N
XLogP6.03
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
CID 175602052
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea
CID 175601991
1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea
CID 171487870
N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
CID 175987914
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide
CID 175601799
3-(4-fluorophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7957157
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]benzamide
CID 175987906
3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
CID 175601998
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea?
The IUPAC name of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea (CID 175601959) is 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea?
The canonical SMILES for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea is CS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(SCCCc3ccc(OC(F)(F)F)cc3)cc2)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea?
The InChIKey is AXYBDSGPLVBYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5S2/c1-37(33,34)30-21-15-18(8-13-22(21)31)29-23(32)28-17-6-11-20(12-7-17)36-14-2-3-16-4-9-19(10-5-16)35-24(25,26)27/h4-13,15,30-31H,2-3,14H2,1H3,(H2,28,29,32).
What are the key properties of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea?
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea has a molecular weight of 555.60 g/mol, XLogP of 6.03, 10 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-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea is sourced from PubChem (CID 175601959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).