methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate

C20H21NO5S — CID 24894847

IUPACmethyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H21NO5S/c1-14-7-9-16(10-8-14)27(24,25)21-12-11-20(19(23)26-2)13-15-5-3-4-6-17(15)18(20)22/h3-10,21H,11-13H2,1-2H3
InChIKeyLLFYOEYJVZDTTA-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate

methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 24894847) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
PubChem CID24894847
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H21NO5S/c1-14-7-9-16(10-8-14)27(24,25)21-12-11-20(19(23)26-2)13-15-5-3-4-6-17(15)18(20)22/h3-10,21H,11-13H2,1-2H3
InChIKeyLLFYOEYJVZDTTA-UHFFFAOYSA-N
XLogP2.26
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
CID 102392777
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 122684210
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
tert-butyl 2-[2-(4-methylphenyl)sulfonylethynyl]-3-oxo-1H-indene-2-carboxylate
CID 102157974
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
CID 6713288
4-methyl-N-[2-[[2-[2-[(4-methylphenyl)sulfonylamino]ethylimino]-1,2-diphenylethylidene]amino]ethyl]benzenesulfonamide
CID 101498750
3-[(4-methylphenyl)sulfonylamino]-N-(4-methylpiperazin-1-yl)propanamide
CID 9205175
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate (CID 24894847) is methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is LLFYOEYJVZDTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-7-9-16(10-8-14)27(24,25)21-12-11-20(19(23)26-2)13-15-5-3-4-6-17(15)18(20)22/h3-10,21H,11-13H2,1-2H3.
What are the key properties of methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate?
methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 24894847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).