methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate

C22H19FN4O10S2 — CID 177453840

IUPACmethyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O10S2/c1-37-22(28)21(25-39(35,36)19-9-5-3-7-17(19)27(31)32)20(14-10-12-15(23)13-11-14)24-38(33,34)18-8-4-2-6-16(18)26(29)30/h2-13,20-21,24-25H,1H3/t20-,21-/m1/s1
InChIKeyXYCXACRANWEBAL-NHCUHLMSSA-N
MW582.54 g/mol
LogP2.18
Rot. Bonds11

About methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate

methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate (PubChem CID 177453840) has the molecular formula C22H19FN4O10S2 and a molecular weight of 582.54 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate
PubChem CID177453840
Molecular FormulaC22H19FN4O10S2
Molecular Weight582.54 g/mol
Exact Mass582.05
IUPAC Namemethyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C22H19FN4O10S2/c1-37-22(28)21(25-39(35,36)19-9-5-3-7-17(19)27(31)32)20(14-10-12-15(23)13-11-14)24-38(33,34)18-8-4-2-6-16(18)26(29)30/h2-13,20-21,24-25H,1H3/t20-,21-/m1/s1
InChIKeyXYCXACRANWEBAL-NHCUHLMSSA-N
XLogP2.18
TPSA204.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

methyl (2R,3R)-3-acetamido-3-(4-chlorophenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoate
CID 11751447
N-[(1R,2R)-2-methyl-1-(4-nitrophenyl)-3-oxopentyl]-2-nitrobenzenesulfonamide
CID 16743178
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 41455064
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
3-(4-bromophenyl)-2-[(2-nitrophenyl)sulfonylamino]pent-4-enoic acid
CID 174234117
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55937443

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate (CID 177453840) is methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate is COC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is XYCXACRANWEBAL-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H19FN4O10S2/c1-37-22(28)21(25-39(35,36)19-9-5-3-7-17(19)27(31)32)20(14-10-12-15(23)13-11-14)24-38(33,34)18-8-4-2-6-16(18)26(29)30/h2-13,20-21,24-25H,1H3/t20-,21-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate?
methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 582.54 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-fluorophenyl)-2,3-bis[(2-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 177453840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).