N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H19NO5S — CID 100751526

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@H]1Cc2ccccc2CO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO5S/c20-25(21,16-5-6-17-18(10-16)23-8-7-22-17)19-11-15-9-13-3-1-2-4-14(13)12-24-15/h1-6,10,15,19H,7-9,11-12H2/t15-/m1/s1
InChIKeyORXWJAYRPQVUQY-OAHLLOKOSA-N
MW361.42 g/mol
LogP1.88
Rot. Bonds4

About N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 100751526) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID100751526
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@H]1Cc2ccccc2CO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19NO5S/c20-25(21,16-5-6-17-18(10-16)23-8-7-22-17)19-11-15-9-13-3-1-2-4-14(13)12-24-15/h1-6,10,15,19H,7-9,11-12H2/t15-/m1/s1
InChIKeyORXWJAYRPQVUQY-OAHLLOKOSA-N
XLogP1.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 138042840
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)cyclopropanesulfonamide
CID 90635504
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
CID 90635481
N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47203478
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
CID 90635543
N-[[4-(dimethylamino)cyclohexyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 164695255
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(2-fluorophenyl)methanesulfonamide
CID 90635541
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16919846
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
CID 100751594
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 11899236
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
CID 90635494

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 100751526) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC[C@H]1Cc2ccccc2CO1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ORXWJAYRPQVUQY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-25(21,16-5-6-17-18(10-16)23-8-7-22-17)19-11-15-9-13-3-1-2-4-14(13)12-24-15/h1-6,10,15,19H,7-9,11-12H2/t15-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 361.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 100751526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).