(3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H17NO3S — CID 7463994

IUPAC(3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H17NO3S/c1-2-22-16-10-6-3-7-12(16)18-17(19)15-11-20-13-8-4-5-9-14(13)21-15/h3-10,15H,2,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyANQWPLHIYZYDCO-HNNXBMFYSA-N
MW315.39 g/mol
LogP3.58
Rot. Bonds4

About (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7463994) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7463994
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCSc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H17NO3S/c1-2-22-16-10-6-3-7-12(16)18-17(19)15-11-20-13-8-4-5-9-14(13)21-15/h3-10,15H,2,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyANQWPLHIYZYDCO-HNNXBMFYSA-N
XLogP3.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7463994) is (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCSc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ANQWPLHIYZYDCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-22-16-10-6-3-7-12(16)18-17(19)15-11-20-13-8-4-5-9-14(13)21-15/h3-10,15H,2,11H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7463994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).