5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide

C13H20F2N2O2S — CID 105122469

IUPAC5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1cc(CN)cc(F)c1F
InChIInChI=1S/C13H20F2N2O2S/c1-8(2)9(3)7-17-20(18,19)12-5-10(6-16)4-11(14)13(12)15/h4-5,8-9,17H,6-7,16H2,1-3H3
InChIKeyQKORDLSCXRSOBI-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.99
Rot. Bonds6

About 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide

5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide (PubChem CID 105122469) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
PubChem CID105122469
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
SMILESCC(C)C(C)CNS(=O)(=O)c1cc(CN)cc(F)c1F
InChIInChI=1S/C13H20F2N2O2S/c1-8(2)9(3)7-17-20(18,19)12-5-10(6-16)4-11(14)13(12)15/h4-5,8-9,17H,6-7,16H2,1-3H3
InChIKeyQKORDLSCXRSOBI-UHFFFAOYSA-N
XLogP1.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 79190769
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106029984
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079695
5-(aminomethyl)-N-(2-cyclopropylethyl)-2,3-difluorobenzenesulfonamide
CID 105122632
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
5-(aminomethyl)-N-cyclopentyl-2,3-difluorobenzenesulfonamide
CID 105120152
N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 64570507
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
5-(aminomethyl)-2,3-difluoro-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106083895
2-amino-N-(2,3-dimethylbutyl)-4-fluorobenzenesulfonamide
CID 64568404
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide (CID 105122469) is 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide is CC(C)C(C)CNS(=O)(=O)c1cc(CN)cc(F)c1F.
What is the InChIKey of 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide?
The InChIKey is QKORDLSCXRSOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-8(2)9(3)7-17-20(18,19)12-5-10(6-16)4-11(14)13(12)15/h4-5,8-9,17H,6-7,16H2,1-3H3.
What are the key properties of 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide?
5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide has a molecular weight of 306.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide is sourced from PubChem (CID 105122469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).