trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C14H16ClNO5S — CID 7778004

IUPACtrans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H16ClNO5S/c1-8-5-10(8)14(18)21-7-13(17)16-12-6-9(22(2,19)20)3-4-11(12)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyIMGMNTCBIYDKOG-PSASIEDQSA-N
MW345.80 g/mol
LogP1.88
Rot. Bonds5

About trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7778004) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7778004
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Nametrans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H16ClNO5S/c1-8-5-10(8)14(18)21-7-13(17)16-12-6-9(22(2,19)20)3-4-11(12)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyIMGMNTCBIYDKOG-PSASIEDQSA-N
XLogP1.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778150
cis-[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778148
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
N-(2-chloro-5-methylsulfonylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950284
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556640
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916771
cis-[2-(2,3-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020700
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070

Frequently Asked Questions

What is the IUPAC name of trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 7778004) is trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is IMGMNTCBIYDKOG-PSASIEDQSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-8-5-10(8)14(18)21-7-13(17)16-12-6-9(22(2,19)20)3-4-11(12)15/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 345.80 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7778004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).