4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide

C18H22N2O3S — CID 46999503

IUPAC4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
SMILESC=C(C)COc1ccccc1CNCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H22N2O3S/c1-14(2)13-23-18-6-4-3-5-16(18)12-20-11-15-7-9-17(10-8-15)24(19,21)22/h3-10,20H,1,11-13H2,2H3,(H2,19,21,22)
InChIKeyQJUMERIMCIAYJU-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.58
Rot. Bonds8

About 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide

4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide (PubChem CID 46999503) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
PubChem CID46999503
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
SMILESC=C(C)COc1ccccc1CNCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H22N2O3S/c1-14(2)13-23-18-6-4-3-5-16(18)12-20-11-15-7-9-17(10-8-15)24(19,21)22/h3-10,20H,1,11-13H2,2H3,(H2,19,21,22)
InChIKeyQJUMERIMCIAYJU-UHFFFAOYSA-N
XLogP2.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[[3-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 46998054
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849925
N-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847985
N-methoxy-1-[2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 117296323
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 54850060
N',N'-diethyl-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethane-1,2-diamine
CID 54849249
3,5-dimethyl-2-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]-1H-pyridin-4-one
CID 50968651
N-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847984
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
2-(cyclohexen-1-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54847740
N-tert-butyl-2-[2-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053242
sodium 2-(2-methylprop-2-enoxy)benzenesulfonate
CID 23690904

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide (CID 46999503) is 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide is C=C(C)COc1ccccc1CNCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide?
The InChIKey is QJUMERIMCIAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14(2)13-23-18-6-4-3-5-16(18)12-20-11-15-7-9-17(10-8-15)24(19,21)22/h3-10,20H,1,11-13H2,2H3,(H2,19,21,22).
What are the key properties of 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide?
4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide has a molecular weight of 346.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 46999503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).