N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide

C9H12F2N2O2S — CID 130184477

IUPACN-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(N)(F)F)cc1
InChIInChI=1S/C9H12F2N2O2S/c1-7-2-4-8(5-3-7)16(14,15)13-6-9(10,11)12/h2-5,13H,6,12H2,1H3
InChIKeyYPUZRVMZXMOKHG-UHFFFAOYSA-N
MW250.27 g/mol
LogP0.82
Rot. Bonds4

About N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide

N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide (PubChem CID 130184477) has the molecular formula C9H12F2N2O2S and a molecular weight of 250.27 g/mol. Its IUPAC name is N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
PubChem CID130184477
Molecular FormulaC9H12F2N2O2S
Molecular Weight250.27 g/mol
Exact Mass250.06
IUPAC NameN-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(N)(F)F)cc1
InChIInChI=1S/C9H12F2N2O2S/c1-7-2-4-8(5-3-7)16(14,15)13-6-9(10,11)12/h2-5,13H,6,12H2,1H3
InChIKeyYPUZRVMZXMOKHG-UHFFFAOYSA-N
XLogP0.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-N-(2-amino-2-methylpropyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119988277
N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
CID 11402591
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
4-methyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 138979627
N-(2-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 119988167
4-amino-N-(2,2-difluoropropyl)benzenesulfonamide
CID 71579055
N-[2,2-bis(prop-2-enyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 156694376
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 4962703
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide (CID 130184477) is N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(N)(F)F)cc1.
What is the InChIKey of N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide?
The InChIKey is YPUZRVMZXMOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2S/c1-7-2-4-8(5-3-7)16(14,15)13-6-9(10,11)12/h2-5,13H,6,12H2,1H3.
What are the key properties of N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide?
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide has a molecular weight of 250.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 130184477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).