3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide

C14H23BrN2O3S — CID 106078735

IUPAC3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCCOC(C)CNS(=O)(=O)c1cc(CNC)cc(Br)c1C
InChIInChI=1S/C14H23BrN2O3S/c1-5-20-10(2)8-17-21(18,19)14-7-12(9-16-4)6-13(15)11(14)3/h6-7,10,16-17H,5,8-9H2,1-4H3
InChIKeyJSIHJSSBMKMPJQ-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.18
Rot. Bonds8

About 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide

3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106078735) has the molecular formula C14H23BrN2O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106078735
Molecular FormulaC14H23BrN2O3S
Molecular Weight379.32 g/mol
Exact Mass378.06
IUPAC Name3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCCOC(C)CNS(=O)(=O)c1cc(CNC)cc(Br)c1C
InChIInChI=1S/C14H23BrN2O3S/c1-5-20-10(2)8-17-21(18,19)14-7-12(9-16-4)6-13(15)11(14)3/h6-7,10,16-17H,5,8-9H2,1-4H3
InChIKeyJSIHJSSBMKMPJQ-UHFFFAOYSA-N
XLogP2.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209
N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701357
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81481577
3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81481214
N-(2-ethoxypropyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 114142024
5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106078892
3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81481714
5-(aminomethyl)-N-(2-ethoxypropyl)-2-ethylbenzenesulfonamide
CID 106078747
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
CID 115409061
3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 81488658

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide (CID 106078735) is 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide is CCOC(C)CNS(=O)(=O)c1cc(CNC)cc(Br)c1C.
What is the InChIKey of 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is JSIHJSSBMKMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O3S/c1-5-20-10(2)8-17-21(18,19)14-7-12(9-16-4)6-13(15)11(14)3/h6-7,10,16-17H,5,8-9H2,1-4H3.
What are the key properties of 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 379.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106078735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).