ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate

C14H18ClNO4S — CID 110191688

IUPACethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate
SMILESCCOC(=O)C(CCS(C)=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4S/c1-3-20-14(18)12(8-9-21(2)19)16-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyJPEBEJSJJNRFHZ-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.77
Rot. Bonds7

About ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate

ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate (PubChem CID 110191688) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate
PubChem CID110191688
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Nameethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate
SMILESCCOC(=O)C(CCS(C)=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO4S/c1-3-20-14(18)12(8-9-21(2)19)16-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyJPEBEJSJJNRFHZ-UHFFFAOYSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
4-chloro-N-propan-2-ylbenzamide
CID 24045
methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
CID 54433742
ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate
CID 23267372
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate?
The IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate (CID 110191688) is ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate.
What is the SMILES notation for ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate?
The canonical SMILES for ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate is CCOC(=O)C(CCS(C)=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate?
The InChIKey is JPEBEJSJJNRFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-3-20-14(18)12(8-9-21(2)19)16-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate?
ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate has a molecular weight of 331.82 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate is sourced from PubChem (CID 110191688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).