N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide

C24H26N2O7S — CID 102189950

IUPACN-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CC[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(O)c2ccccc2)cc1OC
InChIInChI=1S/C24H26N2O7S/c1-32-22-15-9-17(16-23(22)33-2)8-14-21(24(27)18-6-4-3-5-7-18)25-34(30,31)20-12-10-19(11-13-20)26(28)29/h3-7,9-13,15-16,21,24-25,27H,8,14H2,1-2H3/t21-,24?/m1/s1
InChIKeyOOSUQLWIWVNIOA-CILPGNKCSA-N
MW486.55 g/mol
LogP3.63
Rot. Bonds11

About N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide

N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 102189950) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID102189950
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC NameN-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CC[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(O)c2ccccc2)cc1OC
InChIInChI=1S/C24H26N2O7S/c1-32-22-15-9-17(16-23(22)33-2)8-14-21(24(27)18-6-4-3-5-7-18)25-34(30,31)20-12-10-19(11-13-20)26(28)29/h3-7,9-13,15-16,21,24-25,27H,8,14H2,1-2H3/t21-,24?/m1/s1
InChIKeyOOSUQLWIWVNIOA-CILPGNKCSA-N
XLogP3.63
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3,4-dimethoxybenzenesulfonamide
CID 6734824
benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 139746699
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 40730942
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 42563714
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
CID 57037123
N-(2-hydroxy-1-phenylethyl)-3,4-dimethoxybenzenesulfonamide
CID 5016211
(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467405

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide (CID 102189950) is N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide is COc1ccc(CC[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(O)c2ccccc2)cc1OC.
What is the InChIKey of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is OOSUQLWIWVNIOA-CILPGNKCSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-32-22-15-9-17(16-23(22)33-2)8-14-21(24(27)18-6-4-3-5-7-18)25-34(30,31)20-12-10-19(11-13-20)26(28)29/h3-7,9-13,15-16,21,24-25,27H,8,14H2,1-2H3/t21-,24?/m1/s1.
What are the key properties of N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide?
N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 486.55 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 102189950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).