3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide

C17H22N2O3S — CID 56824122

IUPAC3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCCOc1cccc(CNCc2cccc(S(=O)(=O)NC)c2)c1
InChIInChI=1S/C17H22N2O3S/c1-3-22-16-8-4-6-14(10-16)12-19-13-15-7-5-9-17(11-15)23(20,21)18-2/h4-11,18-19H,3,12-13H2,1-2H3
InChIKeyYJPICUMLEQCRSA-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.28
Rot. Bonds8

About 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide

3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide (PubChem CID 56824122) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide
PubChem CID56824122
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCCOc1cccc(CNCc2cccc(S(=O)(=O)NC)c2)c1
InChIInChI=1S/C17H22N2O3S/c1-3-22-16-8-4-6-14(10-16)12-19-13-15-7-5-9-17(11-15)23(20,21)18-2/h4-11,18-19H,3,12-13H2,1-2H3
InChIKeyYJPICUMLEQCRSA-UHFFFAOYSA-N
XLogP2.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(3-propoxyphenyl)methyl]urea
CID 55808225
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
2-[[(3-ethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 51086135
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
1-(3-ethoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408093
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(4-bromo-3-methylphenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 66474852

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide (CID 56824122) is 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide is CCOc1cccc(CNCc2cccc(S(=O)(=O)NC)c2)c1.
What is the InChIKey of 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is YJPICUMLEQCRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-22-16-8-4-6-14(10-16)12-19-13-15-7-5-9-17(11-15)23(20,21)18-2/h4-11,18-19H,3,12-13H2,1-2H3.
What are the key properties of 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide?
3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 334.44 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethoxyphenyl)methylamino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 56824122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).