2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine

C46H37Cl2FN4O9S2-2 — CID 90972804

IUPAC2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine
SMILESO=C(COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-])OC(=O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2Cl)nc1)S(=O)[O-]
InChIInChI=1S/C46H39Cl2FN4O9S2/c47-36-12-2-1-7-35(36)40-22-19-30(25-51-40)53(64(58)59)42-14-4-11-34-32(42)9-6-16-44(34)61-27-46(55)62-45(54)26-60-43-15-5-8-31-33(43)10-3-13-41(31)52(63(56)57)29-18-21-39(50-24-29)28-17-20-38(49)37(48)23-28/h1-2,5-9,12,15-25,41-42H,3-4,10-11,13-14,26-27H2,(H,56,57)(H,58,59)/p-2
InChIKeyWPYXCTUHNKXZIJ-UHFFFAOYSA-L
MW943.86 g/mol
LogP9.14
Rot. Bonds14

About 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine

2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine (PubChem CID 90972804) has the molecular formula C46H37Cl2FN4O9S2-2 and a molecular weight of 943.86 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine
PubChem CID90972804
Molecular FormulaC46H37Cl2FN4O9S2-2
Molecular Weight943.86 g/mol
Exact Mass942.14
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine
SMILESO=C(COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-])OC(=O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2Cl)nc1)S(=O)[O-]
InChIInChI=1S/C46H39Cl2FN4O9S2/c47-36-12-2-1-7-35(36)40-22-19-30(25-51-40)53(64(58)59)42-14-4-11-34-32(42)9-6-16-44(34)61-27-46(55)62-45(54)26-60-43-15-5-8-31-33(43)10-3-13-41(31)52(63(56)57)29-18-21-39(50-24-29)28-17-20-38(49)37(48)23-28/h1-2,5-9,12,15-25,41-42H,3-4,10-11,13-14,26-27H2,(H,56,57)(H,58,59)/p-2
InChIKeyWPYXCTUHNKXZIJ-UHFFFAOYSA-L
XLogP9.14
TPSA174.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.86
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine (CID 90972804) is 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine is O=C(COc1cccc2c1CCCC2N(c1ccc(-c2ccc(F)c(Cl)c2)nc1)S(=O)[O-])OC(=O)COc1cccc2c1CCCC2N(c1ccc(-c2ccccc2Cl)nc1)S(=O)[O-].
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine?
The InChIKey is WPYXCTUHNKXZIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H39Cl2FN4O9S2/c47-36-12-2-1-7-35(36)40-22-19-30(25-51-40)53(64(58)59)42-14-4-11-34-32(42)9-6-16-44(34)61-27-46(55)62-45(54)26-60-43-15-5-8-31-33(43)10-3-13-41(31)52(63(56)57)29-18-21-39(50-24-29)28-17-20-38(49)37(48)23-28/h1-2,5-9,12,15-25,41-42H,3-4,10-11,13-14,26-27H2,(H,56,57)(H,58,59)/p-2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine?
2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine has a molecular weight of 943.86 g/mol, XLogP of 9.14, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-[[5-[2-[2-[[5-[[6-(2-chlorophenyl)-3-pyridinyl]-sulfinatoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetyl]oxy-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine is sourced from PubChem (CID 90972804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).