[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C18H18N2O7S — CID 7519934

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7S/c1-12-5-4-6-15(17(12)20(23)24)18(22)27-11-16(21)13-7-9-14(10-8-13)19(2)28(3,25)26/h4-10H,11H2,1-3H3
InChIKeyFHLJOPREYUKKTJ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.34
Rot. Bonds7

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7519934) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7519934
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7S/c1-12-5-4-6-15(17(12)20(23)24)18(22)27-11-16(21)13-7-9-14(10-8-13)19(2)28(3,25)26/h4-10H,11H2,1-3H3
InChIKeyFHLJOPREYUKKTJ-UHFFFAOYSA-N
XLogP2.34
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7290925
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233811
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511643
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7519934) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is FHLJOPREYUKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-12-5-4-6-15(17(12)20(23)24)18(22)27-11-16(21)13-7-9-14(10-8-13)19(2)28(3,25)26/h4-10H,11H2,1-3H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 406.42 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7519934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).