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

C14H21NO3S — CID 90635481

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C14H21NO3S/c1-2-3-8-19(16,17)15-10-14-9-12-6-4-5-7-13(12)11-18-14/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeySOZDJEQREPPHKB-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.85
Rot. Bonds6

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

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide (PubChem CID 90635481) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
PubChem CID90635481
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1Cc2ccccc2CO1
InChIInChI=1S/C14H21NO3S/c1-2-3-8-19(16,17)15-10-14-9-12-6-4-5-7-13(12)11-18-14/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeySOZDJEQREPPHKB-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
CID 90635543
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(2-fluorophenyl)methanesulfonamide
CID 90635541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)cyclopropanesulfonamide
CID 90635504
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
CID 90635494
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
CID 100751594
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
(3R)-3-ethyl-3,4-dihydro-1H-isochromene
CID 130319265
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 90635548
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropane-1-sulfonamide
CID 90635916
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
CID 90635191
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 100751707

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide (CID 90635481) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide is CCCCS(=O)(=O)NCC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide?
The InChIKey is SOZDJEQREPPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-3-8-19(16,17)15-10-14-9-12-6-4-5-7-13(12)11-18-14/h4-7,14-15H,2-3,8-11H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide has a molecular weight of 283.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 90635481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).