[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate

C21H24N4O7S — CID 41280060

IUPAC[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O7S/c1-23(2)18-9-8-15(12-19(18)25(28)29)21(27)32-14-20(26)22-16-6-5-7-17(13-16)33(30,31)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,26)
InChIKeyXXHCWLWOFRZAHW-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.24
Rot. Bonds8

About [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 41280060) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID41280060
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O7S/c1-23(2)18-9-8-15(12-19(18)25(28)29)21(27)32-14-20(26)22-16-6-5-7-17(13-16)33(30,31)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,26)
InChIKeyXXHCWLWOFRZAHW-UHFFFAOYSA-N
XLogP2.24
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 41280060) is [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is XXHCWLWOFRZAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-23(2)18-9-8-15(12-19(18)25(28)29)21(27)32-14-20(26)22-16-6-5-7-17(13-16)33(30,31)24-10-3-4-11-24/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,26).
What are the key properties of [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 476.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 41280060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).