4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide

C11H15F3N2O3S — CID 82900533

IUPAC4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c1-16-20(17,18)8-3-4-9(15)10(7-8)19-6-2-5-11(12,13)14/h3-4,7,16H,2,5-6,15H2,1H3
InChIKeyKJYBGSSNVFAWEC-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.90
Rot. Bonds6

About 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide

4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide (PubChem CID 82900533) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
PubChem CID82900533
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O3S/c1-16-20(17,18)8-3-4-9(15)10(7-8)19-6-2-5-11(12,13)14/h3-4,7,16H,2,5-6,15H2,1H3
InChIKeyKJYBGSSNVFAWEC-UHFFFAOYSA-N
XLogP1.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide 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

4-amino-N-ethyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide
CID 82902346
4-amino-N-ethyl-3-(3,3,3-trifluoropropoxy)benzenesulfonamide
CID 82954770
4-amino-N-methyl-3-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 82901458
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
3-amino-4-butoxy-N-methylbenzenesulfonamide
CID 43449328
4-amino-3-(cyclopropylmethoxy)-N-methylbenzenesulfonamide
CID 82900892
3-amino-4-(3-methoxypropoxy)-N-methylbenzenesulfonamide
CID 54936668
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
4-amino-3-(cyclohexylmethoxy)-N-methylbenzenesulfonamide
CID 82901614
3-amino-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbenzenesulfonamide
CID 104559947
3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide
CID 55234253
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide (CID 82900533) is 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(OCCCC(F)(F)F)c1.
What is the InChIKey of 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
The InChIKey is KJYBGSSNVFAWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-16-20(17,18)8-3-4-9(15)10(7-8)19-6-2-5-11(12,13)14/h3-4,7,16H,2,5-6,15H2,1H3.
What are the key properties of 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide?
4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide has a molecular weight of 312.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-(4,4,4-trifluorobutoxy)benzenesulfonamide is sourced from PubChem (CID 82900533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).