3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide

C15H25FN2O2S — CID 81428100

IUPAC3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)C(C)(C)C)cc(CN)c1F
InChIInChI=1S/C15H25FN2O2S/c1-10-7-13(8-12(9-17)14(10)16)21(19,20)18(6)11(2)15(3,4)5/h7-8,11H,9,17H2,1-6H3
InChIKeyWQQVGCKMNOZGOC-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.65
Rot. Bonds4

About 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide

3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide (PubChem CID 81428100) has the molecular formula C15H25FN2O2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
PubChem CID81428100
Molecular FormulaC15H25FN2O2S
Molecular Weight316.44 g/mol
Exact Mass316.16
IUPAC Name3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)C(C)(C)C)cc(CN)c1F
InChIInChI=1S/C15H25FN2O2S/c1-10-7-13(8-12(9-17)14(10)16)21(19,20)18(6)11(2)15(3,4)5/h7-8,11H,9,17H2,1-6H3
InChIKeyWQQVGCKMNOZGOC-UHFFFAOYSA-N
XLogP2.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 81435406
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
CID 81435748
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
CID 81435429
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
4-(aminomethyl)-N,3-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106919163
3-amino-N-(3,3-dimethylbutan-2-yl)-4-ethyl-N-methylbenzenesulfonamide
CID 61112938
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
CID 81427943
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 65479619
N-(3-amino-2,2-dimethylpropyl)-4-fluoro-N,3,5-trimethylbenzenesulfonamide;hydrochloride
CID 119991563
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide (CID 81428100) is 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C(C)C(C)(C)C)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
The InChIKey is WQQVGCKMNOZGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O2S/c1-10-7-13(8-12(9-17)14(10)16)21(19,20)18(6)11(2)15(3,4)5/h7-8,11H,9,17H2,1-6H3.
What are the key properties of 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide has a molecular weight of 316.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 81428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).