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

C24H24F3N3O4S3 — CID 175602052

IUPAC1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
SMILESCS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(SCCCc3ccc(SC(F)(F)F)cc3)cc2)ccc1O
InChIInChI=1S/C24H24F3N3O4S3/c1-37(33,34)30-21-15-18(8-13-22(21)31)29-23(32)28-17-6-11-19(12-7-17)35-14-2-3-16-4-9-20(10-5-16)36-24(25,26)27/h4-13,15,30-31H,2-3,14H2,1H3,(H2,28,29,32)
InChIKeyMIYHFJSRVUGJPB-UHFFFAOYSA-N
MW571.67 g/mol
LogP6.74
Rot. Bonds10

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

1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea (PubChem CID 175602052) has the molecular formula C24H24F3N3O4S3 and a molecular weight of 571.67 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
PubChem CID175602052
Molecular FormulaC24H24F3N3O4S3
Molecular Weight571.67 g/mol
Exact Mass571.09
IUPAC Name1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
SMILESCS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(SCCCc3ccc(SC(F)(F)F)cc3)cc2)ccc1O
InChIInChI=1S/C24H24F3N3O4S3/c1-37(33,34)30-21-15-18(8-13-22(21)31)29-23(32)28-17-6-11-19(12-7-17)35-14-2-3-16-4-9-20(10-5-16)36-24(25,26)27/h4-13,15,30-31H,2-3,14H2,1H3,(H2,28,29,32)
InChIKeyMIYHFJSRVUGJPB-UHFFFAOYSA-N
XLogP6.74
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 56.74
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-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea
CID 175601959
1-[4-[[2-chloro-4-(trifluoromethylsulfanyl)phenoxy]methyl]phenyl]-3-[4-hydroxy-3-(methanesulfonamido)phenyl]urea
CID 171487870
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]urea
CID 175601991
sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide
CID 54600381
1-[4-(trifluoromethylsulfanyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
CID 71568663
N-[5-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]ethyl]-2-hydroxyphenyl]methanesulfonamide
CID 88853691
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-[2-(2,4-dimethylphenyl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3716909
[4-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]phenyl] 1,1,2,2-tetrafluoroethanesulfonate
CID 19433261
3-(4-chlorophenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]propanamide
CID 43050377
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
ethyl 2-[[5-[[3-fluoro-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]benzoyl]amino]-2-hydroxyphenyl]sulfamoyl]acetate
CID 175601941

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea?
The IUPAC name of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea (CID 175602052) is 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea?
The canonical SMILES for 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea is CS(=O)(=O)Nc1cc(NC(=O)Nc2ccc(SCCCc3ccc(SC(F)(F)F)cc3)cc2)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea?
The InChIKey is MIYHFJSRVUGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S3/c1-37(33,34)30-21-15-18(8-13-22(21)31)29-23(32)28-17-6-11-19(12-7-17)35-14-2-3-16-4-9-20(10-5-16)36-24(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-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea?
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea has a molecular weight of 571.67 g/mol, XLogP of 6.74, 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-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea is sourced from PubChem (CID 175602052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).