5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene

C27H27N2O6S- — CID 77258456

IUPAC5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCN(C)C(=O)c1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1
InChIInChI=1S/C27H28N2O6S/c1-28(2)27(32)20-7-3-6-19(16-20)18-12-14-21(15-13-18)29(36(33)34)24-10-4-9-23-22(24)8-5-11-25(23)35-17-26(30)31/h3,5-8,11-16,24H,4,9-10,17H2,1-2H3,(H,30,31)(H,33,34)/p-1
InChIKeyVOIVHIHBFYDIRU-UHFFFAOYSA-M
MW507.59 g/mol
LogP4.20
Rot. Bonds8

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

5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (PubChem CID 77258456) has the molecular formula C27H27N2O6S- and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
PubChem CID77258456
Molecular FormulaC27H27N2O6S-
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene
SMILESCN(C)C(=O)c1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1
InChIInChI=1S/C27H28N2O6S/c1-28(2)27(32)20-7-3-6-19(16-20)18-12-14-21(15-13-18)29(36(33)34)24-10-4-9-23-22(24)8-5-11-25(23)35-17-26(30)31/h3,5-8,11-16,24H,4,9-10,17H2,1-2H3,(H,30,31)(H,33,34)/p-1
InChIKeyVOIVHIHBFYDIRU-UHFFFAOYSA-M
XLogP4.20
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene (CID 77258456) is 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is CN(C)C(=O)c1cccc(-c2ccc(N(C3CCCc4c(OCC(=O)O)cccc43)S(=O)[O-])cc2)c1.
What is the InChIKey of 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VOIVHIHBFYDIRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N2O6S/c1-28(2)27(32)20-7-3-6-19(16-20)18-12-14-21(15-13-18)29(36(33)34)24-10-4-9-23-22(24)8-5-11-25(23)35-17-26(30)31/h3,5-8,11-16,24H,4,9-10,17H2,1-2H3,(H,30,31)(H,33,34)/p-1.
What are the key properties of 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene?
5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 507.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethoxy)-1-[4-[3-(dimethylcarbamoyl)phenyl]-N-sulfinatoanilino]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 77258456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).