cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate

C12H15NO4S — CID 55009583

IUPACcyclopropylmethyl 3-amino-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)OCC2CC2)c1
InChIInChI=1S/C12H15NO4S/c1-18(15,16)11-5-9(4-10(13)6-11)12(14)17-7-8-2-3-8/h4-6,8H,2-3,7,13H2,1H3
InChIKeyJFPHINUBTYYFOY-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.24
Rot. Bonds4

About cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate

cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate (PubChem CID 55009583) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-amino-5-methylsulfonylbenzoate
PubChem CID55009583
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namecyclopropylmethyl 3-amino-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)OCC2CC2)c1
InChIInChI=1S/C12H15NO4S/c1-18(15,16)11-5-9(4-10(13)6-11)12(14)17-7-8-2-3-8/h4-6,8H,2-3,7,13H2,1H3
InChIKeyJFPHINUBTYYFOY-UHFFFAOYSA-N
XLogP1.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.24
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

(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
CID 102979041
oxan-4-ylmethyl 3-amino-5-ethoxybenzoate
CID 81092714
ethyl 3-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814734
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
cyclopropylmethyl 2-ethoxy-5-sulfamoylbenzoate
CID 65380431
(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
CID 63623305
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
CID 55009971
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate?
The IUPAC name of cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate (CID 55009583) is cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate.
What is the SMILES notation for cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate?
The canonical SMILES for cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate is CS(=O)(=O)c1cc(N)cc(C(=O)OCC2CC2)c1.
What is the InChIKey of cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate?
The InChIKey is JFPHINUBTYYFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18(15,16)11-5-9(4-10(13)6-11)12(14)17-7-8-2-3-8/h4-6,8H,2-3,7,13H2,1H3.
What are the key properties of cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate?
cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate has a molecular weight of 269.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate is sourced from PubChem (CID 55009583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).