3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

C14H22N2O3S — CID 82739106

IUPAC3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC(N)c1cccc(S(=O)(=O)N(C)C2CCOC2C)c1
InChIInChI=1S/C14H22N2O3S/c1-10(15)12-5-4-6-13(9-12)20(17,18)16(3)14-7-8-19-11(14)2/h4-6,9-11,14H,7-8,15H2,1-3H3
InChIKeyJBXYTMVPGZSRTG-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.50
Rot. Bonds4

About 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 82739106) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID82739106
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCC(N)c1cccc(S(=O)(=O)N(C)C2CCOC2C)c1
InChIInChI=1S/C14H22N2O3S/c1-10(15)12-5-4-6-13(9-12)20(17,18)16(3)14-7-8-19-11(14)2/h4-6,9-11,14H,7-8,15H2,1-3H3
InChIKeyJBXYTMVPGZSRTG-UHFFFAOYSA-N
XLogP1.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 82739106) is 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is CC(N)c1cccc(S(=O)(=O)N(C)C2CCOC2C)c1.
What is the InChIKey of 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is JBXYTMVPGZSRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(15)12-5-4-6-13(9-12)20(17,18)16(3)14-7-8-19-11(14)2/h4-6,9-11,14H,7-8,15H2,1-3H3.
What are the key properties of 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82739106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).