ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate

C13H18ClNO4S — CID 97028994

IUPACethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CNS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO4S/c1-4-19-13(16)9(2)8-15-20(17,18)12-7-5-6-11(14)10(12)3/h5-7,9,15H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyCHTUEKMKJAYDBJ-SECBINFHSA-N
MW319.81 g/mol
LogP2.13
Rot. Bonds6

About ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate

ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate (PubChem CID 97028994) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
PubChem CID97028994
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Nameethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)CNS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClNO4S/c1-4-19-13(16)9(2)8-15-20(17,18)12-7-5-6-11(14)10(12)3/h5-7,9,15H,4,8H2,1-3H3/t9-/m1/s1
InChIKeyCHTUEKMKJAYDBJ-SECBINFHSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminopropyl)-3-chloro-2-methylbenzenesulfonamide
CID 63731915
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
N-(2-aminobutyl)-3-chloro-2-methylbenzenesulfonamide
CID 55231263
N-(2-amino-4-methylpentyl)-3-chloro-2-methylbenzenesulfonamide
CID 43606378
N-[2-[(3-chloro-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 39621833
2,3-dichloro-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 83030309
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
N-[2,2-bis(furan-2-yl)ethyl]-3-chloro-2-methylbenzenesulfonamide
CID 131702588
3-chloro-N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methylbenzenesulfonamide
CID 71810536
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
3-chloro-N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylbenzenesulfonamide
CID 95368266

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate (CID 97028994) is ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate is CCOC(=O)[C@H](C)CNS(=O)(=O)c1cccc(Cl)c1C.
What is the InChIKey of ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate?
The InChIKey is CHTUEKMKJAYDBJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-4-19-13(16)9(2)8-15-20(17,18)12-7-5-6-11(14)10(12)3/h5-7,9,15H,4,8H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate?
ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate has a molecular weight of 319.81 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 97028994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).