N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide

C19H21F3N2O5S — CID 68959276

IUPACN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C19H21F3N2O5S/c1-24(2)12-10-13-15(27-3)9-8-14(18(13)28-11-12)23-30(25,26)17-7-5-4-6-16(17)29-19(20,21)22/h4-9,12,23H,10-11H2,1-3H3/t12-/m1/s1
InChIKeyAVCCUQZNRQLZGJ-GFCCVEGCSA-N
MW446.45 g/mol
LogP3.26
Rot. Bonds6

About N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide

N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 68959276) has the molecular formula C19H21F3N2O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID68959276
Molecular FormulaC19H21F3N2O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C19H21F3N2O5S/c1-24(2)12-10-13-15(27-3)9-8-14(18(13)28-11-12)23-30(25,26)17-7-5-4-6-16(17)29-19(20,21)22/h4-9,12,23H,10-11H2,1-3H3/t12-/m1/s1
InChIKeyAVCCUQZNRQLZGJ-GFCCVEGCSA-N
XLogP3.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide (CID 68959276) is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c2c1C[C@@H](N(C)C)CO2.
What is the InChIKey of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is AVCCUQZNRQLZGJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3N2O5S/c1-24(2)12-10-13-15(27-3)9-8-14(18(13)28-11-12)23-30(25,26)17-7-5-4-6-16(17)29-19(20,21)22/h4-9,12,23H,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 68959276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).