(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H17ClN2O6S — CID 1077245

IUPAC(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O6S/c19-14-5-9-16(10-6-14)28(25,26)20-11-1-2-17(20)18(22)27-12-13-3-7-15(8-4-13)21(23)24/h3-10,17H,1-2,11-12H2/t17-/m0/s1
InChIKeyLMMOOVNOBVJGDU-KRWDZBQOSA-N
MW424.86 g/mol
LogP3.14
Rot. Bonds6

About (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 1077245) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID1077245
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O6S/c19-14-5-9-16(10-6-14)28(25,26)20-11-1-2-17(20)18(22)27-12-13-3-7-15(8-4-13)21(23)24/h3-10,17H,1-2,11-12H2/t17-/m0/s1
InChIKeyLMMOOVNOBVJGDU-KRWDZBQOSA-N
XLogP3.14
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 24677878
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 1077245) is (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LMMOOVNOBVJGDU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c19-14-5-9-16(10-6-14)28(25,26)20-11-1-2-17(20)18(22)27-12-13-3-7-15(8-4-13)21(23)24/h3-10,17H,1-2,11-12H2/t17-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 424.86 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 1077245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).