methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate

C14H19ClN2O5S2 — CID 3829091

IUPACmethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyMKAXKSIQHRBZIE-UHFFFAOYSA-N
MW394.90 g/mol
LogP1.03
Rot. Bonds9

About methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 3829091) has the molecular formula C14H19ClN2O5S2 and a molecular weight of 394.90 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID3829091
Molecular FormulaC14H19ClN2O5S2
Molecular Weight394.90 g/mol
Exact Mass394.04
IUPAC Namemethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyMKAXKSIQHRBZIE-UHFFFAOYSA-N
XLogP1.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-[(2-chlorophenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24816998
(2-Morpholin-4-yl-2-oxoethyl) 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2998091
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4353476
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4602035
[2-(Cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5033101
Methyl 2-{[(4-chlorophenyl)sulfonyl]amino}-4-(methylsulfanyl)butanoate
CID 5142265
Methyl 2-[(2-{[(4-fluorophenyl)sulfonyl]amino}acetyl)amino]-4-(methylsulfanyl)butanoate
CID 5194708
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16386156
(2S)-Methyl 2-(4-chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoate
CID 40421373
Methyl 2-[[2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate
CID 3459894
Methyl 2-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]acetyl]amino]hexanoate
CID 3780702
methyl (2R)-2-[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 7036677

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate (CID 3829091) is methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MKAXKSIQHRBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5S2/c1-22-14(19)12(7-8-23-2)17-13(18)9-16-24(20,21)11-5-3-10(15)4-6-11/h3-6,12,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 394.90 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3829091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).