1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide

C22H27N4O3S+ — CID 90401907

IUPAC1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide
SMILESC[N+]1(CCOc2ccc3c(c2)C(Cc2ccccc2)C(N)C3)C=NC(S(N)(=O)=O)=C1
InChIInChI=1S/C22H27N4O3S/c1-26(14-22(25-15-26)30(24,27)28)9-10-29-18-8-7-17-12-21(23)20(19(17)13-18)11-16-5-3-2-4-6-16/h2-8,13-15,20-21H,9-12,23H2,1H3,(H2,24,27,28)/q+1
InChIKeyCAFHOBYDVPHOBU-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.85
Rot. Bonds7

About 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide

1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide (PubChem CID 90401907) has the molecular formula C22H27N4O3S+ and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide.

Molecular Properties

Compound Name1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide
PubChem CID90401907
Molecular FormulaC22H27N4O3S+
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide
SMILESC[N+]1(CCOc2ccc3c(c2)C(Cc2ccccc2)C(N)C3)C=NC(S(N)(=O)=O)=C1
InChIInChI=1S/C22H27N4O3S/c1-26(14-22(25-15-26)30(24,27)28)9-10-29-18-8-7-17-12-21(23)20(19(17)13-18)11-16-5-3-2-4-6-16/h2-8,13-15,20-21H,9-12,23H2,1H3,(H2,24,27,28)/q+1
InChIKeyCAFHOBYDVPHOBU-UHFFFAOYSA-N
XLogP1.85
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[2-[[2-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]imidazol-1-ium-4-sulfonamide
CID 90401827
1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-2-sulfonamide
CID 90401805
1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 161388678
1-benzyl-7-[2-(cyclopropylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;propane-1-sulfonic acid
CID 172817222
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139
4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate
CID 57476711
N-[2-[[7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]benzenesulfonamide;hydrochloride
CID 57471180
1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158894025
7-[3-(2-cyclopropylethylsulfonyl)propoxy]-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 159693298
1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158713128
N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
CID 56656240
1-[(3,4-dichlorophenyl)methyl]-7-[3-(2-ethoxyethylsulfonyl)propoxy]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 158126424

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide?
The IUPAC name of 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide (CID 90401907) is 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide.
What is the SMILES notation for 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide?
The canonical SMILES for 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide is C[N+]1(CCOc2ccc3c(c2)C(Cc2ccccc2)C(N)C3)C=NC(S(N)(=O)=O)=C1.
What is the InChIKey of 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide?
The InChIKey is CAFHOBYDVPHOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O3S/c1-26(14-22(25-15-26)30(24,27)28)9-10-29-18-8-7-17-12-21(23)20(19(17)13-18)11-16-5-3-2-4-6-16/h2-8,13-15,20-21H,9-12,23H2,1H3,(H2,24,27,28)/q+1.
What are the key properties of 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide?
1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide has a molecular weight of 427.55 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-3-benzyl-2,3-dihydro-1H-inden-5-yl)oxy]ethyl]-1-methylimidazol-1-ium-4-sulfonamide is sourced from PubChem (CID 90401907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).