[2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C17H16N2O7S — CID 2126292

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O7S/c1-11-5-3-4-6-13(11)18-16(20)10-26-17(21)12-7-8-15(27(2,24)25)14(9-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyFJZMZWRNLRDHFP-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.10
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2126292) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2126292
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O7S/c1-11-5-3-4-6-13(11)18-16(20)10-26-17(21)12-7-8-15(27(2,24)25)14(9-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyFJZMZWRNLRDHFP-UHFFFAOYSA-N
XLogP2.10
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.10
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

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
4-(Propylsulfonyl)benzyl 3-(isobutyrylamino)benzoate
CID 2215875
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
Ethyl 3-[({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)amino]benzoate
CID 12005128
[1-(2-Adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640137

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2126292) is [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is FJZMZWRNLRDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-11-5-3-4-6-13(11)18-16(20)10-26-17(21)12-7-8-15(27(2,24)25)14(9-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 392.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2126292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).