5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

C26H26NO5S- — CID 66633469

IUPAC5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2C)cc1
InChIInChI=1S/C26H27NO5S/c1-17-9-11-19(12-10-17)21-14-13-20(15-18(21)2)27(33(30)31)24-7-3-6-23-22(24)5-4-8-25(23)32-16-26(28)29/h4-5,8-15,24H,3,6-7,16H2,1-2H3,(H,28,29)(H,30,31)/p-1
InChIKeyIBWAKIFYWLMELK-UHFFFAOYSA-M
MW464.56 g/mol
LogP5.11
Rot. Bonds7

About 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 66633469) has the molecular formula C26H26NO5S- and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID66633469
Molecular FormulaC26H26NO5S-
Molecular Weight464.56 g/mol
Exact Mass464.15
IUPAC Name5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCc1ccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2C)cc1
InChIInChI=1S/C26H27NO5S/c1-17-9-11-19(12-10-17)21-14-13-20(15-18(21)2)27(33(30)31)24-7-3-6-23-22(24)5-4-8-25(23)32-16-26(28)29/h4-5,8-15,24H,3,6-7,16H2,1-2H3,(H,28,29)(H,30,31)/p-1
InChIKeyIBWAKIFYWLMELK-UHFFFAOYSA-M
XLogP5.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 66633469) is 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is Cc1ccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2C)cc1.
What is the InChIKey of 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IBWAKIFYWLMELK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27NO5S/c1-17-9-11-19(12-10-17)21-14-13-20(15-18(21)2)27(33(30)31)24-7-3-6-23-22(24)5-4-8-25(23)32-16-26(28)29/h4-5,8-15,24H,3,6-7,16H2,1-2H3,(H,28,29)(H,30,31)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 464.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[3-methyl-4-(4-methylphenyl)-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 66633469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).