2-methylsulfonylethyl 2-amino-5-chlorobenzoate

C10H12ClNO4S — CID 61321513

IUPAC2-methylsulfonylethyl 2-amino-5-chlorobenzoate
SMILESCS(=O)(=O)CCOC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C10H12ClNO4S/c1-17(14,15)5-4-16-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5,12H2,1H3
InChIKeyLPPYMFBRAOFGJH-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.12
Rot. Bonds4

About 2-methylsulfonylethyl 2-amino-5-chlorobenzoate

2-methylsulfonylethyl 2-amino-5-chlorobenzoate (PubChem CID 61321513) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2-amino-5-chlorobenzoate
PubChem CID61321513
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name2-methylsulfonylethyl 2-amino-5-chlorobenzoate
SMILESCS(=O)(=O)CCOC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C10H12ClNO4S/c1-17(14,15)5-4-16-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5,12H2,1H3
InChIKeyLPPYMFBRAOFGJH-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-amino-5-chlorobenzoate
CID 63447328
2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
CID 79227643
propyl 2-amino-5-(2-methylsulfonylethyl)benzoate
CID 115326295
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
propyl 2-amino-4-chlorobenzoate
CID 28690133
5-chloro-2-(2-methylsulfonylethoxy)aniline
CID 56828923
(4-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644479
propyl 2,5-dichlorobenzoate
CID 43389536
2-methylsulfonylethyl 3-amino-2-methoxybenzoate
CID 113386647
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2-amino-5-chlorobenzoate?
The IUPAC name of 2-methylsulfonylethyl 2-amino-5-chlorobenzoate (CID 61321513) is 2-methylsulfonylethyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for 2-methylsulfonylethyl 2-amino-5-chlorobenzoate?
The canonical SMILES for 2-methylsulfonylethyl 2-amino-5-chlorobenzoate is CS(=O)(=O)CCOC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-methylsulfonylethyl 2-amino-5-chlorobenzoate?
The InChIKey is LPPYMFBRAOFGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-17(14,15)5-4-16-10(13)8-6-7(11)2-3-9(8)12/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 2-methylsulfonylethyl 2-amino-5-chlorobenzoate?
2-methylsulfonylethyl 2-amino-5-chlorobenzoate has a molecular weight of 277.73 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 61321513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).