(3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide

C19H21N3O4S — CID 11999238

IUPAC(3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C19H21N3O4S/c1-22(2)15-10-16-17(25-3)7-8-18(19(16)26-12-15)27(23,24)21-14-6-4-5-13(9-14)11-20/h4-9,15,21H,10,12H2,1-3H3/t15-/m1/s1
InChIKeyXKEFMJVPCVPVAL-OAHLLOKOSA-N
MW387.46 g/mol
LogP2.23
Rot. Bonds5

About (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide

(3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide (PubChem CID 11999238) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide.

Molecular Properties

Compound Name(3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide
PubChem CID11999238
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)c2c1C[C@@H](N(C)C)CO2
InChIInChI=1S/C19H21N3O4S/c1-22(2)15-10-16-17(25-3)7-8-18(19(16)26-12-15)27(23,24)21-14-6-4-5-13(9-14)11-20/h4-9,15,21H,10,12H2,1-3H3/t15-/m1/s1
InChIKeyXKEFMJVPCVPVAL-OAHLLOKOSA-N
XLogP2.23
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide?
The IUPAC name of (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide (CID 11999238) is (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide.
What is the SMILES notation for (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide?
The canonical SMILES for (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)c2c1C[C@@H](N(C)C)CO2.
What is the InChIKey of (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide?
The InChIKey is XKEFMJVPCVPVAL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-22(2)15-10-16-17(25-3)7-8-18(19(16)26-12-15)27(23,24)21-14-6-4-5-13(9-14)11-20/h4-9,15,21H,10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide?
(3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide has a molecular weight of 387.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-cyanophenyl)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromene-8-sulfonamide is sourced from PubChem (CID 11999238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).