[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H21N3O7S — CID 2553913

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7S/c1-14-4-7-16(12-18(14)23(26)27)21-19(24)13-30-20(25)15-5-8-17(9-6-15)31(28,29)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyWWALQMQYSYPFKF-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.48
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553913) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553913
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O7S/c1-14-4-7-16(12-18(14)23(26)27)21-19(24)13-30-20(25)15-5-8-17(9-6-15)31(28,29)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)
InChIKeyWWALQMQYSYPFKF-UHFFFAOYSA-N
XLogP2.48
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553913) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is WWALQMQYSYPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-14-4-7-16(12-18(14)23(26)27)21-19(24)13-30-20(25)15-5-8-17(9-6-15)31(28,29)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 447.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).