4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide

C12H17F3N2O2S — CID 106057256

IUPAC4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-16-8-4-5-9-20(18,19)17-11-7-3-2-6-10(11)12(13,14)15/h2-3,6-7,16-17H,4-5,8-9H2,1H3
InChIKeyZMJZFBQUXNLRRW-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.45
Rot. Bonds7

About 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide

4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide (PubChem CID 106057256) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide
PubChem CID106057256
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-16-8-4-5-9-20(18,19)17-11-7-3-2-6-10(11)12(13,14)15/h2-3,6-7,16-17H,4-5,8-9H2,1H3
InChIKeyZMJZFBQUXNLRRW-UHFFFAOYSA-N
XLogP2.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640821
N-[2-(2-methoxyethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
CID 106087001
N-(2,3-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 106030648
N-[2-(methoxymethyl)phenyl]-3-(methylamino)propane-1-sulfonamide
CID 106003223
N-(4-fluoro-2-methylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 114132436
N-methyl-5-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451818
1-chloropentane;N-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 174529363
4-(methylamino)-N-(2-methylquinolin-4-yl)butane-1-sulfonamide
CID 106057837
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
CID 106083157
N-(2-fluoro-5-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106071793
N-(2-fluoro-6-methylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106083706
2,3,4,5,6-pentamethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3861159

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
The IUPAC name of 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide (CID 106057256) is 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
The InChIKey is ZMJZFBQUXNLRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-16-8-4-5-9-20(18,19)17-11-7-3-2-6-10(11)12(13,14)15/h2-3,6-7,16-17H,4-5,8-9H2,1H3.
What are the key properties of 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 106057256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).