3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid

C19H20F3NO5S — CID 123180379

IUPAC3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(C)(=O)=O)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3NO5S/c1-3-4-8-23-15-10-13(18(24)25)11-16(29(2,26)27)17(15)12-6-5-7-14(9-12)28-19(20,21)22/h5-7,9-11,23H,3-4,8H2,1-2H3,(H,24,25)
InChIKeyLCDKJIATWVUKND-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.57
Rot. Bonds8

About 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid

3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 123180379) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID123180379
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(C)(=O)=O)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3NO5S/c1-3-4-8-23-15-10-13(18(24)25)11-16(29(2,26)27)17(15)12-6-5-7-14(9-12)28-19(20,21)22/h5-7,9-11,23H,3-4,8H2,1-2H3,(H,24,25)
InChIKeyLCDKJIATWVUKND-UHFFFAOYSA-N
XLogP4.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid (CID 123180379) is 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid is CCCCNc1cc(C(=O)O)cc(S(C)(=O)=O)c1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is LCDKJIATWVUKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-3-4-8-23-15-10-13(18(24)25)11-16(29(2,26)27)17(15)12-6-5-7-14(9-12)28-19(20,21)22/h5-7,9-11,23H,3-4,8H2,1-2H3,(H,24,25).
What are the key properties of 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid?
3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 431.43 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 123180379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).