3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide

C13H20F2N2O2S — CID 106053770

IUPAC3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(F)c(CN)c1F
InChIInChI=1S/C13H20F2N2O2S/c1-4-8(2)9(3)17-20(18,19)12-6-5-11(14)10(7-16)13(12)15/h5-6,8-9,17H,4,7,16H2,1-3H3
InChIKeyDOJKJCVQDQNWAS-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.14
Rot. Bonds6

About 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide

3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 106053770) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID106053770
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(F)c(CN)c1F
InChIInChI=1S/C13H20F2N2O2S/c1-4-8(2)9(3)17-20(18,19)12-6-5-11(14)10(7-16)13(12)15/h5-6,8-9,17H,4,7,16H2,1-3H3
InChIKeyDOJKJCVQDQNWAS-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-2,4-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106057064
3-(aminomethyl)-N-(1-cyclopropylpropan-2-yl)-2,4-difluorobenzenesulfonamide
CID 106065762
5-amino-2-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54949598
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
3-(aminomethyl)-2,4-difluoro-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79361701
4-(aminomethyl)-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053827
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
2,3-difluoro-5-(methylaminomethyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053788
3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053720
3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053865
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 113242574

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 106053770) is 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1ccc(F)c(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is DOJKJCVQDQNWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-4-8(2)9(3)17-20(18,19)12-6-5-11(14)10(7-16)13(12)15/h5-6,8-9,17H,4,7,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 306.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-difluoro-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106053770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).