ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate

C22H28N2O6S — CID 172880304

IUPACethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
SMILES[2H]C(CCCNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C22H28N2O6S/c1-4-30-22(26)20(24-21(25)17-9-11-18(29-3)12-10-17)6-5-15-23-31(27,28)19-13-7-16(2)8-14-19/h7-14,20,23H,4-6,15H2,1-3H3,(H,24,25)/i20D
InChIKeyKZGMUVWHSGGTSR-YVHRXSIGSA-N
MW449.55 g/mol
LogP2.42
Rot. Bonds11

About ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate

ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 172880304) has the molecular formula C22H28N2O6S and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID172880304
Molecular FormulaC22H28N2O6S
Molecular Weight449.55 g/mol
Exact Mass449.17
IUPAC Nameethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
SMILES[2H]C(CCCNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C22H28N2O6S/c1-4-30-22(26)20(24-21(25)17-9-11-18(29-3)12-10-17)6-5-15-23-31(27,28)19-13-7-16(2)8-14-19/h7-14,20,23H,4-6,15H2,1-3H3,(H,24,25)/i20D
InChIKeyKZGMUVWHSGGTSR-YVHRXSIGSA-N
XLogP2.42
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-ethoxy-3-(4-methoxyphenyl)propyl]-4-methylbenzenesulfonamide
CID 102320005
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide
CID 172880315
ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3870360
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
CID 162413055
N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol
CID 141482912
N-[(4-methoxyphenyl)methyl]-4-(3-methoxypropylsulfamoyl)benzamide
CID 109059892
N-(3-methoxyphenyl)-4-(pentylsulfamoyl)benzamide
CID 109061401
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681084
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]benzamide
CID 40718070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate (CID 172880304) is ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate is [2H]C(CCCNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is KZGMUVWHSGGTSR-YVHRXSIGSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-30-22(26)20(24-21(25)17-9-11-18(29-3)12-10-17)6-5-15-23-31(27,28)19-13-7-16(2)8-14-19/h7-14,20,23H,4-6,15H2,1-3H3,(H,24,25)/i20D.
What are the key properties of ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate?
ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 449.55 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 172880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).