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

C18H16N2O8S — CID 2437398

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O8S/c1-11(21)12-4-3-5-14(8-12)19-17(22)10-28-18(23)13-6-7-16(29(2,26)27)15(9-13)20(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyUWRMWYZDQSRRCV-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.00
Rot. Bonds7

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

[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2437398) has the molecular formula C18H16N2O8S and a molecular weight of 420.40 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2437398
Molecular FormulaC18H16N2O8S
Molecular Weight420.40 g/mol
Exact Mass420.06
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O8S/c1-11(21)12-4-3-5-14(8-12)19-17(22)10-28-18(23)13-6-7-16(29(2,26)27)15(9-13)20(24)25/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyUWRMWYZDQSRRCV-UHFFFAOYSA-N
XLogP2.00
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.00
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

[(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-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
4-(Propylsulfonyl)benzyl 3-(isobutyrylamino)benzoate
CID 2215875
[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
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3404832

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2437398) is [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is UWRMWYZDQSRRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8S/c1-11(21)12-4-3-5-14(8-12)19-17(22)10-28-18(23)13-6-7-16(29(2,26)27)15(9-13)20(24)25/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 420.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2437398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).