2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline

C12H13N3O2S — CID 19805609

IUPAC2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cnc[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C12H13N3O2S/c16-18(17,12-7-13-9-14-12)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,13,14)
InChIKeyWQOXSLODJVCHAK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.16
Rot. Bonds2

About 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline

2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 19805609) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID19805609
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cnc[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C12H13N3O2S/c16-18(17,12-7-13-9-14-12)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,13,14)
InChIKeyWQOXSLODJVCHAK-UHFFFAOYSA-N
XLogP1.16
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-1H-imidazole-4-sulfonamide
CID 3236770
N-[2-(4-methylphenyl)ethyl]-1H-imidazole-4-sulfonamide
CID 3238138
1-(1H-imidazol-4-ylsulfonyl)indoline
CID 3238261
N-{2-[benzyl(methyl)amino]ethyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3240457
N-1,2,3,4-tetrahydronaphthalen-1-yl-1H-imidazole-4-sulfonamide
CID 3241700
2-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243024
N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 3658049
N-benzyl-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide
CID 6620305
N-benzyl-1-(1H-imidazol-4-ylsulfonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 6621932
2-[1H-imidazol-5-ylsulfonyl(methyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 9550134
1-(1H-imidazol-5-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 9551480
2-[1H-imidazol-5-ylsulfonyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 16189355

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 19805609) is 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1cnc[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is WQOXSLODJVCHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-18(17,12-7-13-9-14-12)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,13,14).
What are the key properties of 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline?
2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 263.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 19805609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).