5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline

C14H12F3NO3S — CID 57430824

IUPAC5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)c(N)c2)cc1
InChIInChI=1S/C14H12F3NO3S/c1-21-9-2-4-10(5-3-9)22(19,20)11-6-7-12(13(18)8-11)14(15,16)17/h2-8H,18H2,1H3
InChIKeyJVJYZSGUSKVRRZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.13
Rot. Bonds3

About 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline

5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline (PubChem CID 57430824) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
PubChem CID57430824
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
SMILESCOc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)c(N)c2)cc1
InChIInChI=1S/C14H12F3NO3S/c1-21-9-2-4-10(5-3-9)22(19,20)11-6-7-12(13(18)8-11)14(15,16)17/h2-8H,18H2,1H3
InChIKeyJVJYZSGUSKVRRZ-UHFFFAOYSA-N
XLogP3.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-6-[(3-methoxyphenyl)sulfonyl]benzonitrile
CID 483450
2-Amino-6-(2-methoxyphenyl)sulfonyl-benzonitrile
CID 483449
6-Amino-2-{[5-methoxy-3-(trifluoromethyl)phenyl]sulfonyl}benzenecarbonitrile
CID 486299
6-Amino-2-{[3-methoxy-5-(trifluoromethyl)phenyl]sulfinyl}benzenecarbonitrile
CID 486346
6-Amino-2-[(2-methoxyphenyl)sulfinyl]benzenecarbonitrile
CID 486330
2-Amino-6-[(3-methoxyphenyl)sulfinyl]benzonitrile
CID 486331
4-(4-Methoxyphenyl)sulfonylaniline
CID 516667
4-methoxy-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 755970
4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 796476
2-Amino-6-(4-methoxyphenyl)sulfonyl-benzonitrile
CID 483451
6-Amino-2-(4-methoxyphenylthio)benzenecarbonitrile
CID 486309
6-Amino-2-[(4-methoxyphenyl)sulfinyl]benzenecarbonitrile
CID 486332

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline?
The IUPAC name of 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline (CID 57430824) is 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline is COc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)c(N)c2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline?
The InChIKey is JVJYZSGUSKVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-21-9-2-4-10(5-3-9)22(19,20)11-6-7-12(13(18)8-11)14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline?
5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline has a molecular weight of 331.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 57430824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).