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

C21H25ClN2O5S2 — CID 67706855

IUPACethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-3-29-20(25)14-15-4-8-17(9-5-15)23-21(26)19(12-13-30-2)24-31(27,28)18-10-6-16(22)7-11-18/h4-11,19,24H,3,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyUPEUVPPCVKZUMD-IBGZPJMESA-N
MW485.03 g/mol
LogP3.48
Rot. Bonds11

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

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate (PubChem CID 67706855) has the molecular formula C21H25ClN2O5S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
PubChem CID67706855
Molecular FormulaC21H25ClN2O5S2
Molecular Weight485.03 g/mol
Exact Mass484.09
IUPAC Nameethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O5S2/c1-3-29-20(25)14-15-4-8-17(9-5-15)23-21(26)19(12-13-30-2)24-31(27,28)18-10-6-16(22)7-11-18/h4-11,19,24H,3,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyUPEUVPPCVKZUMD-IBGZPJMESA-N
XLogP3.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]hexanethioyl]amino]phenyl]acetate
CID 54316364
2-[4-[[2-[(4-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 19032889
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-(oxan-2-yloxy)propanoyl]amino]phenyl]acetate
CID 67706793
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
N-[4-(4-chloroanilino)-4-oxobutyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55863608
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonylamino]-3-methylsulfonyloxypropanoyl]amino]phenyl]acetate
CID 19032738
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate (CID 67706855) is ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate?
The InChIKey is UPEUVPPCVKZUMD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O5S2/c1-3-29-20(25)14-15-4-8-17(9-5-15)23-21(26)19(12-13-30-2)24-31(27,28)18-10-6-16(22)7-11-18/h4-11,19,24H,3,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate has a molecular weight of 485.03 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]acetate is sourced from PubChem (CID 67706855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).