N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C24H33N3O6S — CID 24745524

IUPACN-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCC(C)(CCN1C(=O)OC(C)(C)c2ccccc21)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C24H33N3O6S/c1-23(2,12-13-27-19-9-7-6-8-17(19)24(3,4)33-22(27)30)25-15-21(29)16-10-11-20(28)18(14-16)26-34(5,31)32/h6-11,14,21,25-26,28-29H,12-13,15H2,1-5H3/t21-/m0/s1
InChIKeyQZGHNMQBHXGUHS-NRFANRHFSA-N
MW491.61 g/mol
LogP3.45
Rot. Bonds9

About N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 24745524) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID24745524
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC NameN-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCC(C)(CCN1C(=O)OC(C)(C)c2ccccc21)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C24H33N3O6S/c1-23(2,12-13-27-19-9-7-6-8-17(19)24(3,4)33-22(27)30)25-15-21(29)16-10-11-20(28)18(14-16)26-34(5,31)32/h6-11,14,21,25-26,28-29H,12-13,15H2,1-5H3/t21-/m0/s1
InChIKeyQZGHNMQBHXGUHS-NRFANRHFSA-N
XLogP3.45
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide
CID 68706241
N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11570266
N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 87694051
N-[2-hydroxy-5-[1-hydroxy-2-[[4-[3-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 11454901
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-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
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
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-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide
CID 51358541
N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59789260
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 24745524) is N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is CC(C)(CCN1C(=O)OC(C)(C)c2ccccc21)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is QZGHNMQBHXGUHS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-23(2,12-13-27-19-9-7-6-8-17(19)24(3,4)33-22(27)30)25-15-21(29)16-10-11-20(28)18(14-16)26-34(5,31)32/h6-11,14,21,25-26,28-29H,12-13,15H2,1-5H3/t21-/m0/s1.
What are the key properties of N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[[4-(4,4-dimethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 24745524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).