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

C23H27NO5S — CID 102392777

IUPACtert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCC2(C(=O)OC(C)(C)C)C(=O)Cc3ccccc32)cc1
InChIInChI=1S/C23H27NO5S/c1-16-9-11-18(12-10-16)30(27,28)24-14-13-23(21(26)29-22(2,3)4)19-8-6-5-7-17(19)15-20(23)25/h5-12,24H,13-15H2,1-4H3
InChIKeyBFYINXZEWVUFSX-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.07
Rot. Bonds6

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

tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate (PubChem CID 102392777) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
PubChem CID102392777
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Nametert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCC2(C(=O)OC(C)(C)C)C(=O)Cc3ccccc32)cc1
InChIInChI=1S/C23H27NO5S/c1-16-9-11-18(12-10-16)30(27,28)24-14-13-23(21(26)29-22(2,3)4)19-8-6-5-7-17(19)15-20(23)25/h5-12,24H,13-15H2,1-4H3
InChIKeyBFYINXZEWVUFSX-UHFFFAOYSA-N
XLogP3.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.07
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 2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 24894847
methyl (2S)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxo-1H-indene-2-carboxylate
CID 102392774
tert-butyl (3R,3'S,4S)-3,3',4-trihydroxy-3'-[2-[(4-methylphenyl)sulfonylamino]ethyl]spiro[cyclopentane-1,2'-indole]-1'-carboxylate
CID 135029766
tert-butyl 4-[(4-methylphenyl)sulfonylamino]-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]butanoate
CID 19705505
N-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 122684210
tert-butyl (5aS,10bS,11S)-11-ethenyl-11-[(Z)-2-methoxyethenyl]-6-methyl-10b-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5aH-indolo[2,3-b]quinoline-5-carboxylate
CID 135011757
N-[2-[(7S)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 16681770
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
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-(3-tert-butylpenta-3,4-dienyl)-4-methylbenzenesulfonamide
CID 102272029
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate (CID 102392777) is tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate is Cc1ccc(S(=O)(=O)NCCC2(C(=O)OC(C)(C)C)C(=O)Cc3ccccc32)cc1.
What is the InChIKey of tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate?
The InChIKey is BFYINXZEWVUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-16-9-11-18(12-10-16)30(27,28)24-14-13-23(21(26)29-22(2,3)4)19-8-6-5-7-17(19)15-20(23)25/h5-12,24H,13-15H2,1-4H3.
What are the key properties of tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate?
tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-oxo-3H-indene-1-carboxylate is sourced from PubChem (CID 102392777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).