[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate

C17H17N3O7S — CID 41432212

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O7S/c1-11-7-8-14(15(9-11)20(23)24)18-16(21)10-27-17(22)12-5-3-4-6-13(12)19-28(2,25)26/h3-9,19H,10H2,1-2H3,(H,18,21)
InChIKeyCQRDTMHDJOHTNU-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.07
Rot. Bonds7

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate (PubChem CID 41432212) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
PubChem CID41432212
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O7S/c1-11-7-8-14(15(9-11)20(23)24)18-16(21)10-27-17(22)12-5-3-4-6-13(12)19-28(2,25)26/h3-9,19H,10H2,1-2H3,(H,18,21)
InChIKeyCQRDTMHDJOHTNU-UHFFFAOYSA-N
XLogP2.07
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
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-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55466849
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603297
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5057113

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate (CID 41432212) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The InChIKey is CQRDTMHDJOHTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-11-7-8-14(15(9-11)20(23)24)18-16(21)10-27-17(22)12-5-3-4-6-13(12)19-28(2,25)26/h3-9,19H,10H2,1-2H3,(H,18,21).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate has a molecular weight of 407.40 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 41432212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).