[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

C20H22ClN3O7S — CID 40833990

IUPAC[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H22ClN3O7S/c1-12(2)18(23-32(29,30)15-7-5-4-6-8-15)20(26)31-13(3)19(25)22-17-11-14(24(27)28)9-10-16(17)21/h4-13,18,23H,1-3H3,(H,22,25)/t13-,18-/m1/s1
InChIKeyOBWXCDPURBFRFE-FZKQIMNGSA-N
MW483.93 g/mol
LogP3.12
Rot. Bonds9

About [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 40833990) has the molecular formula C20H22ClN3O7S and a molecular weight of 483.93 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID40833990
Molecular FormulaC20H22ClN3O7S
Molecular Weight483.93 g/mol
Exact Mass483.09
IUPAC Name[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H22ClN3O7S/c1-12(2)18(23-32(29,30)15-7-5-4-6-8-15)20(26)31-13(3)19(25)22-17-11-14(24(27)28)9-10-16(17)21/h4-13,18,23H,1-3H3,(H,22,25)/t13-,18-/m1/s1
InChIKeyOBWXCDPURBFRFE-FZKQIMNGSA-N
XLogP3.12
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.12
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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326441
[(2R)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 98406435
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (CID 40833990) is [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is OBWXCDPURBFRFE-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H22ClN3O7S/c1-12(2)18(23-32(29,30)15-7-5-4-6-8-15)20(26)31-13(3)19(25)22-17-11-14(24(27)28)9-10-16(17)21/h4-13,18,23H,1-3H3,(H,22,25)/t13-,18-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 483.93 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 40833990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).