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

C21H30N2O6S — CID 15072508

IUPACN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CCN(C)CC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C21H30N2O6S/c1-23(12-11-16-5-10-20(27-2)21(13-16)28-3)14-18(24)15-29-19-8-6-17(7-9-19)22-30(4,25)26/h5-10,13,18,22,24H,11-12,14-15H2,1-4H3
InChIKeyVDFQWBKXMIZFPX-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.99
Rot. Bonds12

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

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 15072508) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID15072508
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CCN(C)CC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C21H30N2O6S/c1-23(12-11-16-5-10-20(27-2)21(13-16)28-3)14-18(24)15-29-19-8-6-17(7-9-19)22-30(4,25)26/h5-10,13,18,22,24H,11-12,14-15H2,1-4H3
InChIKeyVDFQWBKXMIZFPX-UHFFFAOYSA-N
XLogP1.99
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 15072508) is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is COc1ccc(CCN(C)CC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is VDFQWBKXMIZFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-23(12-11-16-5-10-20(27-2)21(13-16)28-3)14-18(24)15-29-19-8-6-17(7-9-19)22-30(4,25)26/h5-10,13,18,22,24H,11-12,14-15H2,1-4H3.
What are the key properties of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 1.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).