N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide

C14H18F3NO3S — CID 100752799

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide
SMILESCN(C[C@H]1Cc2ccccc2CO1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C14H18F3NO3S/c1-18(22(19,20)7-6-14(15,16)17)9-13-8-11-4-2-3-5-12(11)10-21-13/h2-5,13H,6-10H2,1H3/t13-/m1/s1
InChIKeyDEULHSNIXJBBFC-CYBMUJFWSA-N
MW337.36 g/mol
LogP2.34
Rot. Bonds5

About N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide (PubChem CID 100752799) has the molecular formula C14H18F3NO3S and a molecular weight of 337.36 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide
PubChem CID100752799
Molecular FormulaC14H18F3NO3S
Molecular Weight337.36 g/mol
Exact Mass337.10
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide
SMILESCN(C[C@H]1Cc2ccccc2CO1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C14H18F3NO3S/c1-18(22(19,20)7-6-14(15,16)17)9-13-8-11-4-2-3-5-12(11)10-21-13/h2-5,13H,6-10H2,1H3/t13-/m1/s1
InChIKeyDEULHSNIXJBBFC-CYBMUJFWSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide (CID 100752799) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide is CN(C[C@H]1Cc2ccccc2CO1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide?
The InChIKey is DEULHSNIXJBBFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18F3NO3S/c1-18(22(19,20)7-6-14(15,16)17)9-13-8-11-4-2-3-5-12(11)10-21-13/h2-5,13H,6-10H2,1H3/t13-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide has a molecular weight of 337.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,3,3-trifluoro-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 100752799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).