methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate

C18H20N2O7S — CID 96527787

IUPACmethyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H20N2O7S/c1-12(18(21)27-3)17(13-7-5-4-6-8-13)19-28(24,25)16-10-9-14(26-2)11-15(16)20(22)23/h4-12,17,19H,1-3H3/t12-,17-/m1/s1
InChIKeyGYSGNHFVCYBQSW-SJKOYZFVSA-N
MW408.43 g/mol
LogP2.43
Rot. Bonds8

About methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate

methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate (PubChem CID 96527787) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
PubChem CID96527787
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Namemethyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H20N2O7S/c1-12(18(21)27-3)17(13-7-5-4-6-8-13)19-28(24,25)16-10-9-14(26-2)11-15(16)20(22)23/h4-12,17,19H,1-3H3/t12-,17-/m1/s1
InChIKeyGYSGNHFVCYBQSW-SJKOYZFVSA-N
XLogP2.43
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 95788600
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(2-amino-1,2-diphenylethyl)-2,4-dimethoxybenzenesulfonamide
CID 122362570
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 86931208

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate (CID 96527787) is methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@@H](NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
The InChIKey is GYSGNHFVCYBQSW-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-12(18(21)27-3)17(13-7-5-4-6-8-13)19-28(24,25)16-10-9-14(26-2)11-15(16)20(22)23/h4-12,17,19H,1-3H3/t12-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate?
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate has a molecular weight of 408.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 96527787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).