N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H23NO4S — CID 124866470

IUPACN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO4S/c1-2-23(20)16-6-4-3-5-13(16)18-17(19)12-7-8-14-15(11-12)22-10-9-21-14/h7-8,11,13,16H,2-6,9-10H2,1H3,(H,18,19)/t13-,16-,23+/m1/s1
InChIKeyWNGKEMWZPVYHIT-SVLHDBBDSA-N
MW337.44 g/mol
LogP2.27
Rot. Bonds4

About N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 124866470) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID124866470
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC NameN-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO4S/c1-2-23(20)16-6-4-3-5-13(16)18-17(19)12-7-8-14-15(11-12)22-10-9-21-14/h7-8,11,13,16H,2-6,9-10H2,1H3,(H,18,19)/t13-,16-,23+/m1/s1
InChIKeyWNGKEMWZPVYHIT-SVLHDBBDSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25162668
N-(2-aminocyclopentyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63251687
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124731154
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395
N-(2-ethylsulfinylcyclohexyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561380
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 96785208
N-(4-ethylcyclohexyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 112816440
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
CID 71886715
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2-fluoro-6-hydroxybenzamide
CID 124864793
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 124866470) is N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is WNGKEMWZPVYHIT-SVLHDBBDSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-2-23(20)16-6-4-3-5-13(16)18-17(19)12-7-8-14-15(11-12)22-10-9-21-14/h7-8,11,13,16H,2-6,9-10H2,1H3,(H,18,19)/t13-,16-,23+/m1/s1.
What are the key properties of N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 124866470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).