N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide

C22H30N2O5S — CID 59776244

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCC(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C22H30N2O5S/c1-15(25)10-16-6-5-7-17(11-16)13-22(2,3)23-14-21(27)18-8-9-20(26)19(12-18)24-30(4,28)29/h5-9,11-12,21,23-24,26-27H,10,13-14H2,1-4H3
InChIKeyLZBXUMFOLJSFHO-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.54
Rot. Bonds10

About N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 59776244) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID59776244
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCC(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C22H30N2O5S/c1-15(25)10-16-6-5-7-17(11-16)13-22(2,3)23-14-21(27)18-8-9-20(26)19(12-18)24-30(4,28)29/h5-9,11-12,21,23-24,26-27H,10,13-14H2,1-4H3
InChIKeyLZBXUMFOLJSFHO-UHFFFAOYSA-N
XLogP2.54
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 11238023
N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11238334
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 11433317
2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 67414182
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[2-(3-hydroxyphenyl)phenyl]methyl]acetamide
CID 11678907
N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide
CID 11563063
N-[2-(4-hydroxy-2,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11642650
N-[2-(3-hydroxy-4,5-dimethylphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11621108
2-[3-[2-[[(2S)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 87547879
N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59692182
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
CID 90963534
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(3-methoxypropyl)acetamide
CID 91241694

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide (CID 59776244) is N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide is CC(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is LZBXUMFOLJSFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-15(25)10-16-6-5-7-17(11-16)13-22(2,3)23-14-21(27)18-8-9-20(26)19(12-18)24-30(4,28)29/h5-9,11-12,21,23-24,26-27H,10,13-14H2,1-4H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59776244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).