(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate

C15H20ClNO6S — CID 21445763

IUPAC(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate
SMILESCCOC1Oc2ccc(OS(=O)(=O)N(C)C(=O)CCl)cc2C1(C)C
InChIInChI=1S/C15H20ClNO6S/c1-5-21-14-15(2,3)11-8-10(6-7-12(11)22-14)23-24(19,20)17(4)13(18)9-16/h6-8,14H,5,9H2,1-4H3
InChIKeyZCFVFWVOXVQRCH-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.04
Rot. Bonds6

About (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate

(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate (PubChem CID 21445763) has the molecular formula C15H20ClNO6S and a molecular weight of 377.85 g/mol. Its IUPAC name is (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate.

Molecular Properties

Compound Name(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate
PubChem CID21445763
Molecular FormulaC15H20ClNO6S
Molecular Weight377.85 g/mol
Exact Mass377.07
IUPAC Name(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate
SMILESCCOC1Oc2ccc(OS(=O)(=O)N(C)C(=O)CCl)cc2C1(C)C
InChIInChI=1S/C15H20ClNO6S/c1-5-21-14-15(2,3)11-8-10(6-7-12(11)22-14)23-24(19,20)17(4)13(18)9-16/h6-8,14H,5,9H2,1-4H3
InChIKeyZCFVFWVOXVQRCH-UHFFFAOYSA-N
XLogP2.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate?
The IUPAC name of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate (CID 21445763) is (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate.
What is the SMILES notation for (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate?
The canonical SMILES for (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate is CCOC1Oc2ccc(OS(=O)(=O)N(C)C(=O)CCl)cc2C1(C)C.
What is the InChIKey of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate?
The InChIKey is ZCFVFWVOXVQRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO6S/c1-5-21-14-15(2,3)11-8-10(6-7-12(11)22-14)23-24(19,20)17(4)13(18)9-16/h6-8,14H,5,9H2,1-4H3.
What are the key properties of (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate?
(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate has a molecular weight of 377.85 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) N-(2-chloroacetyl)-N-methylsulfamate is sourced from PubChem (CID 21445763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).