1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole

C26H30N3O5S- — CID 90998054

IUPAC1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(c1ccc(-c2cccc(OC(C)C)c2)cc1)S(=O)[O-]
InChIInChI=1S/C26H31N3O5S/c1-4-33-26(30)17-28-24-9-6-10-25(23(24)16-27-28)29(35(31)32)21-13-11-19(12-14-21)20-7-5-8-22(15-20)34-18(2)3/h5,7-8,11-16,18,25H,4,6,9-10,17H2,1-3H3,(H,31,32)/p-1
InChIKeyOLOBHECQOKIAPD-UHFFFAOYSA-M
MW496.61 g/mol
LogP4.58
Rot. Bonds9

About 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole

1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole (PubChem CID 90998054) has the molecular formula C26H30N3O5S- and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
PubChem CID90998054
Molecular FormulaC26H30N3O5S-
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(c1ccc(-c2cccc(OC(C)C)c2)cc1)S(=O)[O-]
InChIInChI=1S/C26H31N3O5S/c1-4-33-26(30)17-28-24-9-6-10-25(23(24)16-27-28)29(35(31)32)21-13-11-19(12-14-21)20-7-5-8-22(15-20)34-18(2)3/h5,7-8,11-16,18,25H,4,6,9-10,17H2,1-3H3,(H,31,32)/p-1
InChIKeyOLOBHECQOKIAPD-UHFFFAOYSA-M
XLogP4.58
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
CID 90973946
4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
CID 66782670
1-(carboxymethyl)-4-[4-(4-fluorophenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole
CID 66782802
1-[2-[2-[4-[4-(3,5-dimethylphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]oxy-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazole
CID 123958831
1-(2-carboxyethyl)-4-[N-sulfinato-4-[3-(trifluoromethyl)phenyl]anilino]-4,5,6,7-tetrahydroindazole
CID 77189631
2-[4-[4-(4-ethoxyphenyl)-N-sulfinoanilino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782441
1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole
CID 66782900
ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152921
ethyl 2-[(4R)-4-[[4-(3-trimethylsilylphenyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152981
ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782367
ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782851
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611647

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole (CID 90998054) is 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole is CCOC(=O)Cn1ncc2c1CCCC2N(c1ccc(-c2cccc(OC(C)C)c2)cc1)S(=O)[O-].
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
The InChIKey is OLOBHECQOKIAPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N3O5S/c1-4-33-26(30)17-28-24-9-6-10-25(23(24)16-27-28)29(35(31)32)21-13-11-19(12-14-21)20-7-5-8-22(15-20)34-18(2)3/h5,7-8,11-16,18,25H,4,6,9-10,17H2,1-3H3,(H,31,32)/p-1.
What are the key properties of 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole?
1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole has a molecular weight of 496.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)-4-[4-(3-propan-2-yloxyphenyl)-N-sulfinatoanilino]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90998054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).