methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate

C11H11ClN2O4S — CID 87040378

IUPACmethyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H11ClN2O4S/c1-7(11(15)18-2)14-19(16,17)9-4-3-8(6-13)10(12)5-9/h3-5,7,14H,1-2H3/t7-/m0/s1
InChIKeyKHGGHJALBUVPGV-ZETCQYMHSA-N
MW302.74 g/mol
LogP1.05
Rot. Bonds4

About methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate

methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate (PubChem CID 87040378) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
PubChem CID87040378
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Namemethyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H11ClN2O4S/c1-7(11(15)18-2)14-19(16,17)9-4-3-8(6-13)10(12)5-9/h3-5,7,14H,1-2H3/t7-/m0/s1
InChIKeyKHGGHJALBUVPGV-ZETCQYMHSA-N
XLogP1.05
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide
CID 75431034
Methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 60623715
3-chloro-4-cyano-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
CID 103081892
3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 115582134
methyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 21636725
(4-Cyano-benzenesulfonylamino)-acetic acid methyl ester
CID 3736492
3-chloro-2-cyano-N-(2-methoxyethyl)benzenesulfonamide
CID 20505213
2-[(3-Chloro-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 71246668
3-chloro-4-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 115753577
2-[(3-Chloro-4-methylphenyl)sulfonylamino]ethyl propanoate
CID 174683297
Methyl 4-[(3-chloro-4-methylphenyl)sulfonylamino]butanoate
CID 3282409

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate (CID 87040378) is methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate?
The InChIKey is KHGGHJALBUVPGV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c1-7(11(15)18-2)14-19(16,17)9-4-3-8(6-13)10(12)5-9/h3-5,7,14H,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate?
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate has a molecular weight of 302.74 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 87040378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).