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

C12H13ClN2O4S — CID 47034929

IUPACmethyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c1-12(2,11(16)19-3)15-20(17,18)9-5-4-8(7-14)10(13)6-9/h4-6,15H,1-3H3
InChIKeySAYZJCSOABBDKG-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.44
Rot. Bonds4

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

methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate (PubChem CID 47034929) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate
PubChem CID47034929
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Namemethyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c1-12(2,11(16)19-3)15-20(17,18)9-5-4-8(7-14)10(13)6-9/h4-6,15H,1-3H3
InChIKeySAYZJCSOABBDKG-UHFFFAOYSA-N
XLogP1.44
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)sulfonyl-2,2-dimethylpropanamide
CID 146125461
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
2-[(4-cyano-3-methylphenyl)sulfonylamino]-2-methylpropanamide
CID 106833125
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 39655364
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
CID 60744572
3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate (CID 47034929) is methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate is COC(=O)C(C)(C)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate?
The InChIKey is SAYZJCSOABBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-12(2,11(16)19-3)15-20(17,18)9-5-4-8(7-14)10(13)6-9/h4-6,15H,1-3H3.
What are the key properties of methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate?
methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate has a molecular weight of 316.77 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 47034929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).