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

C19H24N2O6S2 — CID 15948937

IUPACN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C19H24N2O6S2/c1-21(2)13-11-14-16(26-3)10-9-15(19(14)27-12-13)20-29(24,25)18-8-6-5-7-17(18)28(4,22)23/h5-10,13,20H,11-12H2,1-4H3/t13-/m1/s1
InChIKeyAKALBTSOVJIGMA-CYBMUJFWSA-N
MW440.54 g/mol
LogP1.76
Rot. Bonds6

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

N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide (PubChem CID 15948937) has the molecular formula C19H24N2O6S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide
PubChem CID15948937
Molecular FormulaC19H24N2O6S2
Molecular Weight440.54 g/mol
Exact Mass440.11
IUPAC NameN-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C19H24N2O6S2/c1-21(2)13-11-14-16(26-3)10-9-15(19(14)27-12-13)20-29(24,25)18-8-6-5-7-17(18)28(4,22)23/h5-10,13,20H,11-12H2,1-4H3/t13-/m1/s1
InChIKeyAKALBTSOVJIGMA-CYBMUJFWSA-N
XLogP1.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide (CID 15948937) is N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccccc2S(C)(=O)=O)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-methylsulfonylbenzenesulfonamide?
The InChIKey is AKALBTSOVJIGMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N2O6S2/c1-21(2)13-11-14-16(26-3)10-9-15(19(14)27-12-13)20-29(24,25)18-8-6-5-7-17(18)28(4,22)23/h5-10,13,20H,11-12H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide?
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-2-methylsulfonylbenzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 15948937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).