propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate

C13H18ClNO4S — CID 5220071

IUPACpropan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate
SMILESCc1cc(S(=O)(=O)NCC(=O)OC(C)C)c(C)cc1Cl
InChIInChI=1S/C13H18ClNO4S/c1-8(2)19-13(16)7-15-20(17,18)12-6-9(3)11(14)5-10(12)4/h5-6,8,15H,7H2,1-4H3
InChIKeyPWSQHNNWLOUTIO-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.19
Rot. Bonds5

About propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate

propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate (PubChem CID 5220071) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate
PubChem CID5220071
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namepropan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate
SMILESCc1cc(S(=O)(=O)NCC(=O)OC(C)C)c(C)cc1Cl
InChIInChI=1S/C13H18ClNO4S/c1-8(2)19-13(16)7-15-20(17,18)12-6-9(3)11(14)5-10(12)4/h5-6,8,15H,7H2,1-4H3
InChIKeyPWSQHNNWLOUTIO-UHFFFAOYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate (CID 5220071) is propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate is Cc1cc(S(=O)(=O)NCC(=O)OC(C)C)c(C)cc1Cl.
What is the InChIKey of propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is PWSQHNNWLOUTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-8(2)19-13(16)7-15-20(17,18)12-6-9(3)11(14)5-10(12)4/h5-6,8,15H,7H2,1-4H3.
What are the key properties of propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate?
propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 319.81 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 5220071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).