N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide

C13H22N2O5S — CID 102675085

IUPACN-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H22N2O5S/c1-14-21(16,17)6-5-15-9-10-7-11(18-2)13(20-4)12(8-10)19-3/h7-8,14-15H,5-6,9H2,1-4H3
InChIKeyNUGABFONOBOIBR-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.35
Rot. Bonds9

About N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide

N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide (PubChem CID 102675085) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
PubChem CID102675085
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H22N2O5S/c1-14-21(16,17)6-5-15-9-10-7-11(18-2)13(20-4)12(8-10)19-3/h7-8,14-15H,5-6,9H2,1-4H3
InChIKeyNUGABFONOBOIBR-UHFFFAOYSA-N
XLogP0.35
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylethanesulfonamide
CID 102674801
2-[(3,5-dichlorophenyl)methylamino]-N-methylethanesulfonamide
CID 102674934
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
CID 102674833
2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-N-methylethanesulfonamide
CID 114174793
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
2-methyl-N-[5-[(3,4,5-trimethoxyphenyl)methylamino]pentyl]propane-2-sulfonamide
CID 70938746
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide (CID 102675085) is N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide is CNS(=O)(=O)CCNCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide?
The InChIKey is NUGABFONOBOIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-14-21(16,17)6-5-15-9-10-7-11(18-2)13(20-4)12(8-10)19-3/h7-8,14-15H,5-6,9H2,1-4H3.
What are the key properties of N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide?
N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 102675085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).