N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide

C14H17N3O5S — CID 119099582

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC(O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C14H17N3O5S/c1-17-8-14(15-9-17)23(19,20)16-7-11(18)10-2-3-12-13(6-10)22-5-4-21-12/h2-3,6,8-9,11,16,18H,4-5,7H2,1H3
InChIKeyATDXIUVAPUSCJF-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.20
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 119099582) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
PubChem CID119099582
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC(O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C14H17N3O5S/c1-17-8-14(15-9-17)23(19,20)16-7-11(18)10-2-3-12-13(6-10)22-5-4-21-12/h2-3,6,8-9,11,16,18H,4-5,7H2,1H3
InChIKeyATDXIUVAPUSCJF-UHFFFAOYSA-N
XLogP0.20
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyridine-3-sulfonamide
CID 124727871
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-(2,3-dihydroxypropyl)-1-methylimidazole-4-sulfonamide
CID 66175851
N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide
CID 97415042
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
CID 107978320
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 146127624
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901783
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide (CID 119099582) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC(O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is ATDXIUVAPUSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-17-8-14(15-9-17)23(19,20)16-7-11(18)10-2-3-12-13(6-10)22-5-4-21-12/h2-3,6,8-9,11,16,18H,4-5,7H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 339.37 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 119099582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).