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

C19H23FN2O5S — CID 15949779

IUPACN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(OC)c3c2OC[C@H](N(C)C)C3)cc1F
InChIInChI=1S/C19H23FN2O5S/c1-22(2)12-9-14-17(25-3)8-6-16(19(14)27-11-12)21-28(23,24)13-5-7-18(26-4)15(20)10-13/h5-8,10,12,21H,9,11H2,1-4H3/t12-/m1/s1
InChIKeyFBYKVTNJHPKJMH-GFCCVEGCSA-N
MW410.47 g/mol
LogP2.51
Rot. Bonds6

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

N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 15949779) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID15949779
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(OC)c3c2OC[C@H](N(C)C)C3)cc1F
InChIInChI=1S/C19H23FN2O5S/c1-22(2)12-9-14-17(25-3)8-6-16(19(14)27-11-12)21-28(23,24)13-5-7-18(26-4)15(20)10-13/h5-8,10,12,21H,9,11H2,1-4H3/t12-/m1/s1
InChIKeyFBYKVTNJHPKJMH-GFCCVEGCSA-N
XLogP2.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.51
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]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide (CID 15949779) is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(OC)c3c2OC[C@H](N(C)C)C3)cc1F.
What is the InChIKey of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is FBYKVTNJHPKJMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-22(2)12-9-14-17(25-3)8-6-16(19(14)27-11-12)21-28(23,24)13-5-7-18(26-4)15(20)10-13/h5-8,10,12,21H,9,11H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 410.47 g/mol, XLogP of 2.51, 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]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 15949779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).