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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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).