N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide

C18H24N2O4S — CID 51358541

IUPACN-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCC(C)(Cc1ccccc1)NC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C18H24N2O4S/c1-18(2,12-13-7-5-4-6-8-13)19-17(22)14-9-10-16(21)15(11-14)20-25(3,23)24/h4-11,17,19-22H,12H2,1-3H3
InChIKeyORVOKGBKUIFSLG-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.37
Rot. Bonds7

About N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide (PubChem CID 51358541) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide
PubChem CID51358541
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCC(C)(Cc1ccccc1)NC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C18H24N2O4S/c1-18(2,12-13-7-5-4-6-8-13)19-17(22)14-9-10-16(21)15(11-14)20-25(3,23)24/h4-11,17,19-22H,12H2,1-3H3
InChIKeyORVOKGBKUIFSLG-UHFFFAOYSA-N
XLogP2.37
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 59776244
N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11238334
N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59789260
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
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-hydroxy-5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]phenyl]-N-methylmethanesulfonamide
CID 70497948
N-[[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]methyl]-3-(4-hydroxyphenyl)propanamide
CID 11563063
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-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[2-(3-hydroxyphenyl)phenyl]methyl]acetamide
CID 11678907
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
CID 11444328
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide (CID 51358541) is N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide is CC(C)(Cc1ccccc1)NC(O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide?
The InChIKey is ORVOKGBKUIFSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-18(2,12-13-7-5-4-6-8-13)19-17(22)14-9-10-16(21)15(11-14)20-25(3,23)24/h4-11,17,19-22H,12H2,1-3H3.
What are the key properties of N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide has a molecular weight of 364.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 51358541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).