N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H17NO4S — CID 124590673

IUPACN-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17NO4S/c20-24(21,12-5-6-15-16(10-12)23-8-7-22-15)19-18-14-9-11-3-1-2-4-13(11)17(14)18/h1-6,10,14,17-19H,7-9H2/t14-,17+,18+/m0/s1
InChIKeyXWMNYIMSGHMXGI-BMGDILEWSA-N
MW343.40 g/mol
LogP2.07
Rot. Bonds3

About N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 124590673) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID124590673
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17NO4S/c20-24(21,12-5-6-15-16(10-12)23-8-7-22-15)19-18-14-9-11-3-1-2-4-13(11)17(14)18/h1-6,10,14,17-19H,7-9H2/t14-,17+,18+/m0/s1
InChIKeyXWMNYIMSGHMXGI-BMGDILEWSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4786910
N-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110751552
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 56796436
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26918874
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11880721
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122560596
N-[(3R,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100871471
N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
N-(7-oxaspiro[3.5]nonan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122276592
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methyl-2,3-dihydroindole
CID 2552012

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 124590673) is N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is XWMNYIMSGHMXGI-BMGDILEWSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-24(21,12-5-6-15-16(10-12)23-8-7-22-15)19-18-14-9-11-3-1-2-4-13(11)17(14)18/h1-6,10,14,17-19H,7-9H2/t14-,17+,18+/m0/s1.
What are the key properties of N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 343.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 124590673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).