N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C12H17F3N2O2S — CID 120583345

IUPACN-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-9-4-5-10(8-11(9)12(13,14)15)20(18,19)17-7-3-2-6-16/h4-5,8,17H,2-3,6-7,16H2,1H3
InChIKeyBHMUOGJBWPXAMA-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.03
Rot. Bonds6

About N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 120583345) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID120583345
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN)cc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-9-4-5-10(8-11(9)12(13,14)15)20(18,19)17-7-3-2-6-16/h4-5,8,17H,2-3,6-7,16H2,1H3
InChIKeyBHMUOGJBWPXAMA-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.03
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

4-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119972929
N-(2-amino-2-methylpropyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988055
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
4-methyl-N-[2-(methylamino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 120825538
N-(6-aminohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 22719674
N-[(2R)-2-(ethylamino)propyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120665056
N-[5-(4-aminobutylsulfamoyl)-2-fluorophenyl]acetamide
CID 120583268
N-ethyl-2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 51102093
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
CID 120583201
4-chloro-N-[3-(ethylamino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 43606545

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 120583345) is N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCN)cc1C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BHMUOGJBWPXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-9-4-5-10(8-11(9)12(13,14)15)20(18,19)17-7-3-2-6-16/h4-5,8,17H,2-3,6-7,16H2,1H3.
What are the key properties of N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 120583345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).