[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate

C23H21F3N2O6S2 — CID 153074122

IUPAC[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C23H21F3N2O6S2/c1-15-3-8-19(28-22(29)27-18-9-6-17(7-10-18)23(24,25)26)13-21(15)36(32,33)14-16-4-11-20(12-5-16)34-35(2,30)31/h3-13H,14H2,1-2H3,(H2,27,28,29)
InChIKeyVLYGZEDCDRDVPG-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.97
Rot. Bonds7

About [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate

[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate (PubChem CID 153074122) has the molecular formula C23H21F3N2O6S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
PubChem CID153074122
Molecular FormulaC23H21F3N2O6S2
Molecular Weight542.56 g/mol
Exact Mass542.08
IUPAC Name[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
SMILESCc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C23H21F3N2O6S2/c1-15-3-8-19(28-22(29)27-18-9-6-17(7-10-18)23(24,25)26)13-21(15)36(32,33)14-16-4-11-20(12-5-16)34-35(2,30)31/h3-13H,14H2,1-2H3,(H2,27,28,29)
InChIKeyVLYGZEDCDRDVPG-UHFFFAOYSA-N
XLogP4.97
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
CID 161238220
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
1-[4-(methylsulfonylmethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51130123
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
CID 137483088
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
CID 159292484
1-[3-[(3-hydroxyphenyl)methylsulfonyl]-4-methylphenyl]-3-(4-methylphenyl)urea
CID 160725572
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 8510085
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
CID 159707443
1-[4-methyl-3-(quinolin-5-ylmethylsulfonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157071223

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate (CID 153074122) is [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate is Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate?
The InChIKey is VLYGZEDCDRDVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6S2/c1-15-3-8-19(28-22(29)27-18-9-6-17(7-10-18)23(24,25)26)13-21(15)36(32,33)14-16-4-11-20(12-5-16)34-35(2,30)31/h3-13H,14H2,1-2H3,(H2,27,28,29).
What are the key properties of [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate?
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate has a molecular weight of 542.56 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate is sourced from PubChem (CID 153074122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).