1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide

C13H15N3O3S — CID 81340073

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(CC2OCCc3ccccc32)cn1
InChIInChI=1S/C13H15N3O3S/c14-20(17,18)13-8-16(9-15-13)7-12-11-4-2-1-3-10(11)5-6-19-12/h1-4,8-9,12H,5-7H2,(H2,14,17,18)
InChIKeyJGYVZVSWPDKLNP-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.84
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide (PubChem CID 81340073) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide
PubChem CID81340073
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(CC2OCCc3ccccc32)cn1
InChIInChI=1S/C13H15N3O3S/c14-20(17,18)13-8-16(9-15-13)7-12-11-4-2-1-3-10(11)5-6-19-12/h1-4,8-9,12H,5-7H2,(H2,14,17,18)
InChIKeyJGYVZVSWPDKLNP-UHFFFAOYSA-N
XLogP0.84
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 106718319
1-(cyclopropylmethyl)imidazole-4-sulfonamide
CID 81340648
6-amino-2-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyridazin-3-one
CID 116788178
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342896
6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
CID 114584146
2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115629334
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole
CID 115629530
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole
CID 82699233
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193190

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide (CID 81340073) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide is NS(=O)(=O)c1cn(CC2OCCc3ccccc32)cn1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide?
The InChIKey is JGYVZVSWPDKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-20(17,18)13-8-16(9-15-13)7-12-11-4-2-1-3-10(11)5-6-19-12/h1-4,8-9,12H,5-7H2,(H2,14,17,18).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide has a molecular weight of 293.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide is sourced from PubChem (CID 81340073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).