N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

C20H28N2O6S — CID 15072530

IUPACN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H28N2O6S/c1-26-19-9-4-15(12-20(19)27-2)10-11-21-13-17(23)14-28-18-7-5-16(6-8-18)22-29(3,24)25/h4-9,12,17,21-23H,10-11,13-14H2,1-3H3
InChIKeyZHVDZHZXTAQEFR-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.65
Rot. Bonds12

About N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 15072530) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID15072530
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H28N2O6S/c1-26-19-9-4-15(12-20(19)27-2)10-11-21-13-17(23)14-28-18-7-5-16(6-8-18)22-29(3,24)25/h4-9,12,17,21-23H,10-11,13-14H2,1-3H3
InChIKeyZHVDZHZXTAQEFR-UHFFFAOYSA-N
XLogP1.65
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 15072530) is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is COc1ccc(CCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is ZHVDZHZXTAQEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-26-19-9-4-15(12-20(19)27-2)10-11-21-13-17(23)14-28-18-7-5-16(6-8-18)22-29(3,24)25/h4-9,12,17,21-23H,10-11,13-14H2,1-3H3.
What are the key properties of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 424.52 g/mol, XLogP of 1.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).