methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate

C12H11ClN2O7S — CID 168711370

IUPACmethyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CC(S(=O)(=O)Cl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O7S/c1-22-12(17)7-2-3-9(10(4-7)15(18)19)14-6-8(5-11(14)16)23(13,20)21/h2-4,8H,5-6H2,1H3
InChIKeyQBWSMBDURYNGQJ-UHFFFAOYSA-N
MW362.75 g/mol
LogP1.06
Rot. Bonds4

About methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate

methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate (PubChem CID 168711370) has the molecular formula C12H11ClN2O7S and a molecular weight of 362.75 g/mol. Its IUPAC name is methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
PubChem CID168711370
Molecular FormulaC12H11ClN2O7S
Molecular Weight362.75 g/mol
Exact Mass362.00
IUPAC Namemethyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CC(S(=O)(=O)Cl)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O7S/c1-22-12(17)7-2-3-9(10(4-7)15(18)19)14-6-8(5-11(14)16)23(13,20)21/h2-4,8H,5-6H2,1H3
InChIKeyQBWSMBDURYNGQJ-UHFFFAOYSA-N
XLogP1.06
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 51.06
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

methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoate
CID 168711830
1-(4-acetyl-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168701929
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711652
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
1-(6-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711787
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711758
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate (CID 168711370) is methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate is COC(=O)c1ccc(N2CC(S(=O)(=O)Cl)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
The InChIKey is QBWSMBDURYNGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O7S/c1-22-12(17)7-2-3-9(10(4-7)15(18)19)14-6-8(5-11(14)16)23(13,20)21/h2-4,8H,5-6H2,1H3.
What are the key properties of methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate?
methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate has a molecular weight of 362.75 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 168711370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).