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

C20H26N2O5S — CID 50905589

IUPAC2-methoxy-5-[(2R)-2-[[(2R,3S)-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-LPMFXHHGSA-N
MW406.50 g/mol
LogP2.09
Rot. Bonds7

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

2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide (PubChem CID 50905589) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide
PubChem CID50905589
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-methoxy-5-[(2R)-2-[[(2R,3S)-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-LPMFXHHGSA-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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Related Compounds

Tamsulosin
CID 129211
Tamsulosin Hydrochloride
CID 5362376
5-(2-((2-(2-Ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide
CID 121829
Amosulalol
CID 2169
2-methoxy-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]benzenesulfonamide
CID 24897950
2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide
CID 50905381
2-methoxy-5-[(2R)-2-[2-(2-phenylmethoxyphenoxy)ethylamino]propyl]benzenesulfonamide
CID 50905585
N-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-4-methyl-benzenesulfonamide
CID 10717529
Amosulalol Hydrochloride
CID 123707
Benzenesulfonamide, 5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, hydrochloride (1:1)
CID 6917671
N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 757234
3-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 16246082

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide (CID 50905589) is 2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[(2R)-2-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[(2R)-2-[[(2R,3S)-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-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
The InChIKey is QXNTWXQFMCUIBK-LPMFXHHGSA-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-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide?
2-methoxy-5-[(2R)-2-[[(2R,3S)-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-[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 50905589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).