[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C16H21ClN2O5S2 — CID 5033101

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C16H21ClN2O5S2/c1-25-9-8-14(16(21)24-10-15(20)18-12-4-5-12)19-26(22,23)13-6-2-11(17)3-7-13/h2-3,6-7,12,14,19H,4-5,8-10H2,1H3,(H,18,20)
InChIKeyLLKKFKGFNYYVGC-UHFFFAOYSA-N
MW420.94 g/mol
LogP1.56
Rot. Bonds10

About [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 5033101) has the molecular formula C16H21ClN2O5S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID5033101
Molecular FormulaC16H21ClN2O5S2
Molecular Weight420.94 g/mol
Exact Mass420.06
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C16H21ClN2O5S2/c1-25-9-8-14(16(21)24-10-15(20)18-12-4-5-12)19-26(22,23)13-6-2-11(17)3-7-13/h2-3,6-7,12,14,19H,4-5,8-10H2,1H3,(H,18,20)
InChIKeyLLKKFKGFNYYVGC-UHFFFAOYSA-N
XLogP1.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7869973
[2-(Cyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2379633
(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-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 15945120
[2-(Cyclopentylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2388239
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]acetate
CID 2450166
Methyl 2-[(2-{[(4-chlorophenyl)sulfonyl]amino}acetyl)amino]-4-(methylsulfanyl)butanoate
CID 3829091
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11920323
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 24980610
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4602035
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16386156

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 5033101) is [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is LLKKFKGFNYYVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5S2/c1-25-9-8-14(16(21)24-10-15(20)18-12-4-5-12)19-26(22,23)13-6-2-11(17)3-7-13/h2-3,6-7,12,14,19H,4-5,8-10H2,1H3,(H,18,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 420.94 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 5033101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).