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

C24H26N4O5S — CID 174631151

IUPAC2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc2c1CCCC2N(N)S(=O)(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H26N4O5S/c1-17(29)33-14-13-27-22-11-6-12-23(21(22)16-26-27)28(25)34(31,32)20-10-5-9-19(15-20)24(30)18-7-3-2-4-8-18/h2-5,7-10,15-16,23H,6,11-14,25H2,1H3
InChIKeyJYLXXQONOBVQFP-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.62
Rot. Bonds8

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

2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate (PubChem CID 174631151) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
PubChem CID174631151
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc2c1CCCC2N(N)S(=O)(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H26N4O5S/c1-17(29)33-14-13-27-22-11-6-12-23(21(22)16-26-27)28(25)34(31,32)20-10-5-9-19(15-20)24(30)18-7-3-2-4-8-18/h2-5,7-10,15-16,23H,6,11-14,25H2,1H3
InChIKeyJYLXXQONOBVQFP-UHFFFAOYSA-N
XLogP2.62
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate (CID 174631151) is 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate is CC(=O)OCCn1ncc2c1CCCC2N(N)S(=O)(=O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
The InChIKey is JYLXXQONOBVQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-17(29)33-14-13-27-22-11-6-12-23(21(22)16-26-27)28(25)34(31,32)20-10-5-9-19(15-20)24(30)18-7-3-2-4-8-18/h2-5,7-10,15-16,23H,6,11-14,25H2,1H3.
What are the key properties of 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate?
2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate has a molecular weight of 482.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-(3-benzoylphenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate is sourced from PubChem (CID 174631151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).