2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate

C14H21NO5S — CID 65382072

IUPAC2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)OCCOC(C)C)c1C
InChIInChI=1S/C14H21NO5S/c1-9(2)19-5-6-20-14(16)13-8-12(21(15,17)18)7-10(3)11(13)4/h7-9H,5-6H2,1-4H3,(H2,15,17,18)
InChIKeyNURCGVDKASTYCS-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.53
Rot. Bonds6

About 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate

2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate (PubChem CID 65382072) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
PubChem CID65382072
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)OCCOC(C)C)c1C
InChIInChI=1S/C14H21NO5S/c1-9(2)19-5-6-20-14(16)13-8-12(21(15,17)18)7-10(3)11(13)4/h7-9H,5-6H2,1-4H3,(H2,15,17,18)
InChIKeyNURCGVDKASTYCS-UHFFFAOYSA-N
XLogP1.53
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
2-propan-2-yloxyethyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818645
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
2,3-dimethyl-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387258
2-propan-2-yloxyethyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65382693
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819
2,3-dimethyl-5-sulfamoylbenzamide
CID 65373668
N-butan-2-yl-N-ethyl-2,3-dimethyl-5-sulfamoylbenzamide
CID 65387000
N-(1-methoxybutan-2-yl)-2,3-dimethyl-5-sulfamoylbenzamide
CID 65379978
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
2-propan-2-yloxyethyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 55356811

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate (CID 65382072) is 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate is Cc1cc(S(N)(=O)=O)cc(C(=O)OCCOC(C)C)c1C.
What is the InChIKey of 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate?
The InChIKey is NURCGVDKASTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9(2)19-5-6-20-14(16)13-8-12(21(15,17)18)7-10(3)11(13)4/h7-9H,5-6H2,1-4H3,(H2,15,17,18).
What are the key properties of 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate?
2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate has a molecular weight of 315.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65382072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).