N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide

C18H20FNO3S — CID 90635975

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
SMILESCN(CC1Cc2ccccc2CO1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-20(24(21,22)13-14-6-8-17(19)9-7-14)11-18-10-15-4-2-3-5-16(15)12-23-18/h2-9,18H,10-13H2,1H3
InChIKeyRAHSYLZLDYPPEP-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.73
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide (PubChem CID 90635975) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
PubChem CID90635975
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
SMILESCN(CC1Cc2ccccc2CO1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-20(24(21,22)13-14-6-8-17(19)9-7-14)11-18-10-15-4-2-3-5-16(15)12-23-18/h2-9,18H,10-13H2,1H3
InChIKeyRAHSYLZLDYPPEP-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
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)-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide (CID 90635975) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide is CN(CC1Cc2ccccc2CO1)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
The InChIKey is RAHSYLZLDYPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-20(24(21,22)13-14-6-8-17(19)9-7-14)11-18-10-15-4-2-3-5-16(15)12-23-18/h2-9,18H,10-13H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide has a molecular weight of 349.43 g/mol, XLogP of 2.73, 5 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)-1-(4-fluorophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 90635975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).