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

C17H17NO3S — CID 7463995

IUPAC(3R)-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-/m1/s1
InChIKeyANQWPLHIYZYDCO-OAHLLOKOSA-N
MW315.39 g/mol
LogP3.58
Rot. Bonds4

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

(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7463995) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7463995
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(3R)-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-/m1/s1
InChIKeyANQWPLHIYZYDCO-OAHLLOKOSA-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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Related Compounds

N-(2-phenylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2956478
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(2R)-N-(2-ethylsulfanylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28570518
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862108
(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8873811
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7463995) is (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCSc1ccccc1NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ANQWPLHIYZYDCO-OAHLLOKOSA-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-/m1/s1.
What are the key properties of (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-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 (3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7463995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).