methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate

C11H11ClN2O4S — CID 80704406

IUPACmethyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C11H11ClN2O4S/c1-14(7-11(15)18-2)19(16,17)10-5-8(6-13)3-4-9(10)12/h3-5H,7H2,1-2H3
InChIKeyHZBSMCALHLYKTG-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.01
Rot. Bonds4

About methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate

methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate (PubChem CID 80704406) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
PubChem CID80704406
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Namemethyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C11H11ClN2O4S/c1-14(7-11(15)18-2)19(16,17)10-5-8(6-13)3-4-9(10)12/h3-5H,7H2,1-2H3
InChIKeyHZBSMCALHLYKTG-UHFFFAOYSA-N
XLogP1.01
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707
methyl 2-[(4-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetate
CID 43422565
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
CID 103989148
methyl 2-chloro-5-cyanobenzoate
CID 16659388
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
CID 69104022
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate (CID 80704406) is methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate?
The InChIKey is HZBSMCALHLYKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c1-14(7-11(15)18-2)19(16,17)10-5-8(6-13)3-4-9(10)12/h3-5H,7H2,1-2H3.
What are the key properties of methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate?
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate has a molecular weight of 302.74 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 80704406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).