4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

C31H35N3O8S — CID 11227280

IUPAC4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESCS(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
InChIInChI=1S/C31H35N3O8S/c1-43(39,40)33-31(38)27-21-34(19-8-14-28(35)36)26-13-7-12-25(29(26)42-27)32-30(37)23-15-17-24(18-16-23)41-20-6-5-11-22-9-3-2-4-10-22/h2-4,7,9-10,12-13,15-18,27H,5-6,8,11,14,19-21H2,1H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyXFDWMOIFWMJDPH-UHFFFAOYSA-N
MW609.70 g/mol
LogP3.85
Rot. Bonds14

About 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 11227280) has the molecular formula C31H35N3O8S and a molecular weight of 609.70 g/mol. Its IUPAC name is 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID11227280
Molecular FormulaC31H35N3O8S
Molecular Weight609.70 g/mol
Exact Mass609.21
IUPAC Name4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESCS(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
InChIInChI=1S/C31H35N3O8S/c1-43(39,40)33-31(38)27-21-34(19-8-14-28(35)36)26-13-7-12-25(29(26)42-27)32-30(37)23-15-17-24(18-16-23)41-20-6-5-11-22-9-3-2-4-10-22/h2-4,7,9-10,12-13,15-18,27H,5-6,8,11,14,19-21H2,1H3,(H,32,37)(H,33,38)(H,35,36)
InChIKeyXFDWMOIFWMJDPH-UHFFFAOYSA-N
XLogP3.85
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid 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 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (CID 11227280) is 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is CS(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1.
What is the InChIKey of 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is XFDWMOIFWMJDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O8S/c1-43(39,40)33-31(38)27-21-34(19-8-14-28(35)36)26-13-7-12-25(29(26)42-27)32-30(37)23-15-17-24(18-16-23)41-20-6-5-11-22-9-3-2-4-10-22/h2-4,7,9-10,12-13,15-18,27H,5-6,8,11,14,19-21H2,1H3,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 609.70 g/mol, XLogP of 3.85, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 11227280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).