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

C17H20N4O6S — CID 150790381

IUPAC2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc2c1CCCC2NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6S/c1-12(22)27-9-8-20-17-7-3-6-16(15(17)11-18-20)19-28(25,26)14-5-2-4-13(10-14)21(23)24/h2,4-5,10-11,16,19H,3,6-9H2,1H3
InChIKeyKDSOYRXJVKKJPC-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.71
Rot. Bonds7

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

2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate (PubChem CID 150790381) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
PubChem CID150790381
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc2c1CCCC2NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6S/c1-12(22)27-9-8-20-17-7-3-6-16(15(17)11-18-20)19-28(25,26)14-5-2-4-13(10-14)21(23)24/h2,4-5,10-11,16,19H,3,6-9H2,1H3
InChIKeyKDSOYRXJVKKJPC-UHFFFAOYSA-N
XLogP1.71
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.71
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

2-[4-[[3-(trifluoromethyl)-5-(2-trimethylsilylethynyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 150080243
2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 174631151
2-[(4R)-4-amino-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 174616856
ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152981
1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
CID 95192160
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
CID 51939030
1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 97021089
ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153016
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
ethyl 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152980
3-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 75082165

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate (CID 150790381) is 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate is CC(=O)OCCn1ncc2c1CCCC2NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The InChIKey is KDSOYRXJVKKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-12(22)27-9-8-20-17-7-3-6-16(15(17)11-18-20)19-28(25,26)14-5-2-4-13(10-14)21(23)24/h2,4-5,10-11,16,19H,3,6-9H2,1H3.
What are the key properties of 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate has a molecular weight of 408.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate is sourced from PubChem (CID 150790381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).