5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline

C14H19F3N2O3S — CID 3688661

IUPAC5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)10-22-13-6-5-11(9-12(13)18)23(20,21)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2
InChIKeyRATLPTXFDUAEJY-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.77
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline

5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 3688661) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID3688661
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESNc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)10-22-13-6-5-11(9-12(13)18)23(20,21)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2
InChIKeyRATLPTXFDUAEJY-UHFFFAOYSA-N
XLogP2.77
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)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

1-(3-amino-4-fluorosulfonyloxyphenyl)sulfonylpyrrolidine
CID 146049122
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide
CID 5026434
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
CID 43037505
5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)pyridine
CID 75448158
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 4800649
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
2-(2-methoxyphenoxy)-5-piperidin-1-ylsulfonylaniline
CID 3543051
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 3305353
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline (CID 3688661) is 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline is Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is RATLPTXFDUAEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c15-14(16,17)10-22-13-6-5-11(9-12(13)18)23(20,21)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10,18H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline?
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 352.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 3688661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).