ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C18H23N3O4S — CID 59152921

IUPACethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-25-18(22)13-21-17-11-7-10-16(15(17)12-19-21)20(2)26(23,24)14-8-5-4-6-9-14/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3
InChIKeyBQKURWAFHVERHE-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59152921) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59152921
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23N3O4S/c1-3-25-18(22)13-21-17-11-7-10-16(15(17)12-19-21)20(2)26(23,24)14-8-5-4-6-9-14/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3
InChIKeyBQKURWAFHVERHE-UHFFFAOYSA-N
XLogP2.14
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59152921) is ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is BQKURWAFHVERHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-25-18(22)13-21-17-11-7-10-16(15(17)12-19-21)20(2)26(23,24)14-8-5-4-6-9-14/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3.
What are the key properties of ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 377.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59152921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).