ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C17H22N4O5S — CID 87693683

IUPACethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cccc(NO)c1
InChIInChI=1S/C17H22N4O5S/c1-2-26-17(22)11-21-16-8-4-7-15(14(16)10-18-21)20-27(24,25)13-6-3-5-12(9-13)19-23/h3,5-6,9-10,15,19-20,23H,2,4,7-8,11H2,1H3
InChIKeyKBZHLXJBJGLSTF-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.60
Rot. Bonds7

About ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 87693683) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID87693683
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Nameethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cccc(NO)c1
InChIInChI=1S/C17H22N4O5S/c1-2-26-17(22)11-21-16-8-4-7-15(14(16)10-18-21)20-27(24,25)13-6-3-5-12(9-13)19-23/h3,5-6,9-10,15,19-20,23H,2,4,7-8,11H2,1H3
InChIKeyKBZHLXJBJGLSTF-UHFFFAOYSA-N
XLogP1.60
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152980
ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153016
ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152981
ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611372
CID 89105285
CID 89105285
ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 70924413
ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152921
2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 150790381
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611647
2-[4-[(2,4-dichlorophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611778
3-cyano-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzenesulfonamide
CID 34125604
3,4-dimethyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzenesulfonamide
CID 56731325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 87693683) is ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cccc(NO)c1.
What is the InChIKey of ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is KBZHLXJBJGLSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-2-26-17(22)11-21-16-8-4-7-15(14(16)10-18-21)20-27(24,25)13-6-3-5-12(9-13)19-23/h3,5-6,9-10,15,19-20,23H,2,4,7-8,11H2,1H3.
What are the key properties of ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 394.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(hydroxyamino)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 87693683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).