ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate

C20H23ClN2O5S — CID 67706856

IUPACethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](CC)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O5S/c1-3-18(23-29(26,27)17-11-7-15(21)8-12-17)20(25)22-16-9-5-14(6-10-16)13-19(24)28-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyKCRXRVHGFYHTNE-SFHVURJKSA-N
MW438.93 g/mol
LogP3.14
Rot. Bonds9

About ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate (PubChem CID 67706856) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
PubChem CID67706856
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](CC)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O5S/c1-3-18(23-29(26,27)17-11-7-15(21)8-12-17)20(25)22-16-9-5-14(6-10-16)13-19(24)28-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyKCRXRVHGFYHTNE-SFHVURJKSA-N
XLogP3.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate with MolForge

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Related Compounds

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-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 67706793
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
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate
CID 100783481
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461
ethyl 2-[4-[[2-[(4-fluorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 19032871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate (CID 67706856) is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)[C@H](CC)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate?
The InChIKey is KCRXRVHGFYHTNE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-3-18(23-29(26,27)17-11-7-15(21)8-12-17)20(25)22-16-9-5-14(6-10-16)13-19(24)28-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate has a molecular weight of 438.93 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate is sourced from PubChem (CID 67706856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).