methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate

C24H29NO7S — CID 91390635

IUPACmethyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate
SMILESCOCCCCCCCS(=O)(=O)c1ccc(C(=O)c2cc(C(=O)OC)ccc2C(N)=O)cc1
InChIInChI=1S/C24H29NO7S/c1-31-14-6-4-3-5-7-15-33(29,30)19-11-8-17(9-12-19)22(26)21-16-18(24(28)32-2)10-13-20(21)23(25)27/h8-13,16H,3-7,14-15H2,1-2H3,(H2,25,27)
InChIKeyWJVGJGPXJXMYPQ-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.17
Rot. Bonds13

About methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate

methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate (PubChem CID 91390635) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate
PubChem CID91390635
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Namemethyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate
SMILESCOCCCCCCCS(=O)(=O)c1ccc(C(=O)c2cc(C(=O)OC)ccc2C(N)=O)cc1
InChIInChI=1S/C24H29NO7S/c1-31-14-6-4-3-5-7-15-33(29,30)19-11-8-17(9-12-19)22(26)21-16-18(24(28)32-2)10-13-20(21)23(25)27/h8-13,16H,3-7,14-15H2,1-2H3,(H2,25,27)
InChIKeyWJVGJGPXJXMYPQ-UHFFFAOYSA-N
XLogP3.17
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate 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 methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate?
The IUPAC name of methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate (CID 91390635) is methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate.
What is the SMILES notation for methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate?
The canonical SMILES for methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate is COCCCCCCCS(=O)(=O)c1ccc(C(=O)c2cc(C(=O)OC)ccc2C(N)=O)cc1.
What is the InChIKey of methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate?
The InChIKey is WJVGJGPXJXMYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-31-14-6-4-3-5-7-15-33(29,30)19-11-8-17(9-12-19)22(26)21-16-18(24(28)32-2)10-13-20(21)23(25)27/h8-13,16H,3-7,14-15H2,1-2H3,(H2,25,27).
What are the key properties of methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate?
methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate has a molecular weight of 475.56 g/mol, XLogP of 3.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-3-[4-(7-methoxyheptylsulfonyl)benzoyl]benzoate is sourced from PubChem (CID 91390635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).