3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide

C10H13NO3S — CID 165470533

IUPAC3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)CCOC2
InChIInChI=1S/C10H13NO3S/c11-15(12,13)7-8-1-2-10-6-14-4-3-9(10)5-8/h1-2,5H,3-4,6-7H2,(H2,11,12,13)
InChIKeyKWZZORZOMLCKJZ-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.55
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide

3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide (PubChem CID 165470533) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide
PubChem CID165470533
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)CCOC2
InChIInChI=1S/C10H13NO3S/c11-15(12,13)7-8-1-2-10-6-14-4-3-9(10)5-8/h1-2,5H,3-4,6-7H2,(H2,11,12,13)
InChIKeyKWZZORZOMLCKJZ-UHFFFAOYSA-N
XLogP0.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-6-yl)-2-methylpropan-2-amine
CID 82609980
2-(3,4-dihydro-1H-isochromen-7-ylmethylsulfonyl)pyrazine
CID 167918839
3-(3,4-dihydro-1H-isochromen-6-ylmethyl)pyrrolidine
CID 84785512
1-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]piperazine
CID 117368763
1,2,3,4-tetrahydroquinolin-6-ylmethanesulfonamide
CID 131363132
N-[2-(3,4-dihydro-1H-isochromen-6-yl)ethyl]-3-iodothiophene-2-sulfonamide
CID 166338488
1-(3,4-dihydro-1H-isochromen-6-yl)cyclobutan-1-amine
CID 82608600
ethane;6-methyl-3,4-dihydro-1H-isochromene
CID 143262854
2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;1,2,3,4-tetrahydronaphthalene
CID 169145384
(1R)-2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)ethanol
CID 96752946
1-(3,4-dihydro-1H-isochromen-7-ylmethyl)cyclopropan-1-ol
CID 117292707
N-(3,4-dihydro-1H-isochromen-7-ylmethyl)propan-2-amine
CID 59487278

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide?
The IUPAC name of 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide (CID 165470533) is 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide?
The canonical SMILES for 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)CCOC2.
What is the InChIKey of 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide?
The InChIKey is KWZZORZOMLCKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-15(12,13)7-8-1-2-10-6-14-4-3-9(10)5-8/h1-2,5H,3-4,6-7H2,(H2,11,12,13).
What are the key properties of 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide?
3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide has a molecular weight of 227.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-6-ylmethanesulfonamide is sourced from PubChem (CID 165470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).