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

C23H34N2O6S — CID 15072509

IUPACN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CCN(CC(O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC
InChIInChI=1S/C23H34N2O6S/c1-17(2)25(13-12-18-6-11-22(29-3)23(14-18)30-4)15-20(26)16-31-21-9-7-19(8-10-21)24-32(5,27)28/h6-11,14,17,20,24,26H,12-13,15-16H2,1-5H3
InChIKeyUSIYZDCYHOLBQX-UHFFFAOYSA-N
MW466.60 g/mol
LogP2.77
Rot. Bonds13

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

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (PubChem CID 15072509) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
PubChem CID15072509
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC NameN-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(CCN(CC(O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC
InChIInChI=1S/C23H34N2O6S/c1-17(2)25(13-12-18-6-11-22(29-3)23(14-18)30-4)15-20(26)16-31-21-9-7-19(8-10-21)24-32(5,27)28/h6-11,14,17,20,24,26H,12-13,15-16H2,1-5H3
InChIKeyUSIYZDCYHOLBQX-UHFFFAOYSA-N
XLogP2.77
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]ethoxy]-3-fluorophenyl]methanesulfonamide
CID 18789985
N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
CID 21484500
N-(4-butoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(methanesulfonamido)benzamide
CID 19855912
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55357203
N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
CID 15675921
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]-5-(3,4-dimethoxyphenyl)pentan-2-ol
CID 102059674

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide (CID 15072509) is N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is COc1ccc(CCN(CC(O)COc2ccc(NS(C)(=O)=O)cc2)C(C)C)cc1OC.
What is the InChIKey of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
The InChIKey is USIYZDCYHOLBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-17(2)25(13-12-18-6-11-22(29-3)23(14-18)30-4)15-20(26)16-31-21-9-7-19(8-10-21)24-32(5,27)28/h6-11,14,17,20,24,26H,12-13,15-16H2,1-5H3.
What are the key properties of N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide?
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide has a molecular weight of 466.60 g/mol, XLogP of 2.77, 13 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-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 15072509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).