N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide

C14H22N2O4S — CID 100627764

IUPACN-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H22N2O4S/c1-4-14(15,5-2)8-16-21(17,18)13-7-12-11(6-10(13)3)19-9-20-12/h6-7,16H,4-5,8-9,15H2,1-3H3
InChIKeyXICMGUFILFVNGU-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.52
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide

N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide (PubChem CID 100627764) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide
PubChem CID100627764
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C14H22N2O4S/c1-4-14(15,5-2)8-16-21(17,18)13-7-12-11(6-10(13)3)19-9-20-12/h6-7,16H,4-5,8-9,15H2,1-3H3
InChIKeyXICMGUFILFVNGU-UHFFFAOYSA-N
XLogP1.52
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide (CID 100627764) is N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide is CCC(N)(CC)CNS(=O)(=O)c1cc2c(cc1C)OCO2.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide?
The InChIKey is XICMGUFILFVNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-14(15,5-2)8-16-21(17,18)13-7-12-11(6-10(13)3)19-9-20-12/h6-7,16H,4-5,8-9,15H2,1-3H3.
What are the key properties of N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide?
N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide has a molecular weight of 314.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-6-methyl-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 100627764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).