[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C18H17NO7S — CID 2620337

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO7S/c1-11-4-6-13(7-5-11)17(20)12(2)26-18(21)14-8-9-16(27(3,24)25)15(10-14)19(22)23/h4-10,12H,1-3H3/t12-/m1/s1
InChIKeySPPNAONENRAWKI-GFCCVEGCSA-N
MW391.40 g/mol
LogP2.73
Rot. Bonds6

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620337) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620337
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO7S/c1-11-4-6-13(7-5-11)17(20)12(2)26-18(21)14-8-9-16(27(3,24)25)15(10-14)19(22)23/h4-10,12H,1-3H3/t12-/m1/s1
InChIKeySPPNAONENRAWKI-GFCCVEGCSA-N
XLogP2.73
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
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-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475962
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475964
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620337) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is SPPNAONENRAWKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-11-4-6-13(7-5-11)17(20)12(2)26-18(21)14-8-9-16(27(3,24)25)15(10-14)19(22)23/h4-10,12H,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 391.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).