4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide

C13H20N2O4S — CID 82776625

IUPAC4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2(C)OCC(CN)O2)cc1
InChIInChI=1S/C13H20N2O4S/c1-13(18-9-11(8-14)19-13)10-4-6-12(7-5-10)20(16,17)15(2)3/h4-7,11H,8-9,14H2,1-3H3
InChIKeyVRCRUVINYYTZOP-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.48
Rot. Bonds4

About 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide

4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 82776625) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID82776625
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C2(C)OCC(CN)O2)cc1
InChIInChI=1S/C13H20N2O4S/c1-13(18-9-11(8-14)19-13)10-4-6-12(7-5-10)20(16,17)15(2)3/h4-7,11H,8-9,14H2,1-3H3
InChIKeyVRCRUVINYYTZOP-UHFFFAOYSA-N
XLogP0.48
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide (CID 82776625) is 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C2(C)OCC(CN)O2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VRCRUVINYYTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(18-9-11(8-14)19-13)10-4-6-12(7-5-10)20(16,17)15(2)3/h4-7,11H,8-9,14H2,1-3H3.
What are the key properties of 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82776625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).