2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide

C20H26N2O5S — CID 50905588

IUPAC2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide
SMILESCOc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIInChI=1S/C20H26N2O5S/c1-13(10-15-8-9-18(25-3)20(11-15)28(21,23)24)22-12-19-14(2)26-16-6-4-5-7-17(16)27-19/h4-9,11,13-14,19,22H,10,12H2,1-3H3,(H2,21,23,24)/t13-,14+,19-/m1/s1
InChIKeyQXNTWXQFMCUIBK-BIENJYKASA-N
MW406.50 g/mol
LogP2.09
Rot. Bonds7

About 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide

2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide (PubChem CID 50905588) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide
PubChem CID50905588
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide
SMILESCOc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIInChI=1S/C20H26N2O5S/c1-13(10-15-8-9-18(25-3)20(11-15)28(21,23)24)22-12-19-14(2)26-16-6-4-5-7-17(16)27-19/h4-9,11,13-14,19,22H,10,12H2,1-3H3,(H2,21,23,24)/t13-,14+,19-/m1/s1
InChIKeyQXNTWXQFMCUIBK-BIENJYKASA-N
XLogP2.09
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide (CID 50905588) is 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide is COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
The InChIKey is QXNTWXQFMCUIBK-BIENJYKASA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-13(10-15-8-9-18(25-3)20(11-15)28(21,23)24)22-12-19-14(2)26-16-6-4-5-7-17(16)27-19/h4-9,11,13-14,19,22H,10,12H2,1-3H3,(H2,21,23,24)/t13-,14+,19-/m1/s1.
What are the key properties of 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2R)-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 50905588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).