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

C44H44N6O8S2 — CID 123958831

IUPAC1-[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
SMILESCc1cc(C)cc(-c2ccc(N(C3CCCc4c3cnn4CC(=O)OC(=O)Cn3ncc4c3CCCC4N(c3ccc(-c4cccc(O)c4)cc3)S(=O)O)S(=O)O)cc2)c1
InChIInChI=1S/C44H44N6O8S2/c1-28-20-29(2)22-33(21-28)31-14-18-35(19-15-31)50(60(56)57)42-11-5-9-40-38(42)25-46-48(40)27-44(53)58-43(52)26-47-39-8-4-10-41(37(39)24-45-47)49(59(54)55)34-16-12-30(13-17-34)32-6-3-7-36(51)23-32/h3,6-7,12-25,41-42,51H,4-5,8-11,26-27H2,1-2H3,(H,54,55)(H,56,57)
InChIKeyWXCGXUGHYRTBKO-UHFFFAOYSA-N
MW849.00 g/mol
LogP7.55
Rot. Bonds12

About 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

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 (PubChem CID 123958831) has the molecular formula C44H44N6O8S2 and a molecular weight of 849.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123958831
Molecular FormulaC44H44N6O8S2
Molecular Weight849.00 g/mol
Exact Mass848.27
IUPAC Name1-[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
SMILESCc1cc(C)cc(-c2ccc(N(C3CCCc4c3cnn4CC(=O)OC(=O)Cn3ncc4c3CCCC4N(c3ccc(-c4cccc(O)c4)cc3)S(=O)O)S(=O)O)cc2)c1
InChIInChI=1S/C44H44N6O8S2/c1-28-20-29(2)22-33(21-28)31-14-18-35(19-15-31)50(60(56)57)42-11-5-9-40-38(42)25-46-48(40)27-44(53)58-43(52)26-47-39-8-4-10-41(37(39)24-45-47)49(59(54)55)34-16-12-30(13-17-34)32-6-3-7-36(51)23-32/h3,6-7,12-25,41-42,51H,4-5,8-11,26-27H2,1-2H3,(H,54,55)(H,56,57)
InChIKeyWXCGXUGHYRTBKO-UHFFFAOYSA-N
XLogP7.55
TPSA180.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2ccc(N(C3CCCc4c3cnn4CC(=O)OC(=O)Cn3ncc4c3CCCC4N(c3ccc(-c4cccc(O)c4)cc3)S(=O)O)S(=O)O)cc2)c1.
What is the InChIKey of 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?
The InChIKey is WXCGXUGHYRTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N6O8S2/c1-28-20-29(2)22-33(21-28)31-14-18-35(19-15-31)50(60(56)57)42-11-5-9-40-38(42)25-46-48(40)27-44(53)58-43(52)26-47-39-8-4-10-41(37(39)24-45-47)49(59(54)55)34-16-12-30(13-17-34)32-6-3-7-36(51)23-32/h3,6-7,12-25,41-42,51H,4-5,8-11,26-27H2,1-2H3,(H,54,55)(H,56,57).
What are the key properties of 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?
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 has a molecular weight of 849.00 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123958831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).