[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C20H18N2O9S — CID 30990173

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18N2O9S/c23-17(13-3-5-14(6-4-13)32(27,28)21-7-1-2-8-21)11-29-20(24)15-9-18-19(31-12-30-18)10-16(15)22(25)26/h3-6,9-10H,1-2,7-8,11-12H2
InChIKeyYUGJMXPEWRDZBK-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.15
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 30990173) has the molecular formula C20H18N2O9S and a molecular weight of 462.44 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID30990173
Molecular FormulaC20H18N2O9S
Molecular Weight462.44 g/mol
Exact Mass462.07
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18N2O9S/c23-17(13-3-5-14(6-4-13)32(27,28)21-7-1-2-8-21)11-29-20(24)15-9-18-19(31-12-30-18)10-16(15)22(25)26/h3-6,9-10H,1-2,7-8,11-12H2
InChIKeyYUGJMXPEWRDZBK-UHFFFAOYSA-N
XLogP2.15
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194108
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55314712
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8850598
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-benzamidobenzoate
CID 30115703
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 30990173) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YUGJMXPEWRDZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O9S/c23-17(13-3-5-14(6-4-13)32(27,28)21-7-1-2-8-21)11-29-20(24)15-9-18-19(31-12-30-18)10-16(15)22(25)26/h3-6,9-10H,1-2,7-8,11-12H2.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 462.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 30990173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).