ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate

C24H29ClN2O7S — CID 67706793

IUPACethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](COC2CCCCO2)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O7S/c1-2-32-22(28)15-17-6-10-19(11-7-17)26-24(29)21(16-34-23-5-3-4-14-33-23)27-35(30,31)20-12-8-18(25)9-13-20/h6-13,21,23,27H,2-5,14-16H2,1H3,(H,26,29)/t21-,23?/m0/s1
InChIKeyAAZGBCXDCYYVOI-BBQAJUCSSA-N
MW525.02 g/mol
LogP3.27
Rot. Bonds11

About ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate (PubChem CID 67706793) has the molecular formula C24H29ClN2O7S and a molecular weight of 525.02 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
PubChem CID67706793
Molecular FormulaC24H29ClN2O7S
Molecular Weight525.02 g/mol
Exact Mass524.14
IUPAC Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](COC2CCCCO2)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O7S/c1-2-32-22(28)15-17-6-10-19(11-7-17)26-24(29)21(16-34-23-5-3-4-14-33-23)27-35(30,31)20-12-8-18(25)9-13-20/h6-13,21,23,27H,2-5,14-16H2,1H3,(H,26,29)/t21-,23?/m0/s1
InChIKeyAAZGBCXDCYYVOI-BBQAJUCSSA-N
XLogP3.27
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 19032871
2-[4-[[(2S)-2-[(4-iodophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetic acid
CID 67706836
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
methyl 6-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]hexanoate
CID 67706835
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
CID 67706855
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
CID 54316364
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
CID 19032738
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate (CID 67706793) is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)[C@H](COC2CCCCO2)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate?
The InChIKey is AAZGBCXDCYYVOI-BBQAJUCSSA-N. The full InChI is InChI=1S/C24H29ClN2O7S/c1-2-32-22(28)15-17-6-10-19(11-7-17)26-24(29)21(16-34-23-5-3-4-14-33-23)27-35(30,31)20-12-8-18(25)9-13-20/h6-13,21,23,27H,2-5,14-16H2,1H3,(H,26,29)/t21-,23?/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate has a molecular weight of 525.02 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate is sourced from PubChem (CID 67706793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).