N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide

C17H17F2NO3S — CID 90635940

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(CC1Cc2ccccc2CO1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3S/c1-20(24(21,22)17-7-6-14(18)9-16(17)19)10-15-8-12-4-2-3-5-13(12)11-23-15/h2-7,9,15H,8,10-11H2,1H3
InChIKeyCSNJJLBGNINGAF-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.73
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 90635940) has the molecular formula C17H17F2NO3S and a molecular weight of 353.39 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide
PubChem CID90635940
Molecular FormulaC17H17F2NO3S
Molecular Weight353.39 g/mol
Exact Mass353.09
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(CC1Cc2ccccc2CO1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3S/c1-20(24(21,22)17-7-6-14(18)9-16(17)19)10-15-8-12-4-2-3-5-13(12)11-23-15/h2-7,9,15H,8,10-11H2,1H3
InChIKeyCSNJJLBGNINGAF-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide (CID 90635940) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide is CN(CC1Cc2ccccc2CO1)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is CSNJJLBGNINGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3S/c1-20(24(21,22)17-7-6-14(18)9-16(17)19)10-15-8-12-4-2-3-5-13(12)11-23-15/h2-7,9,15H,8,10-11H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 353.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 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)-2,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 90635940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).