7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine

C29H27ClN2O3S — CID 53384249

IUPAC7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine
SMILESCCOc1cc(-c2ccccc2)nc2c1CN(S(=O)(=O)c1ccc(C)cc1)C(c1cccc(Cl)c1)C2
InChIInChI=1S/C29H27ClN2O3S/c1-3-35-29-18-26(21-8-5-4-6-9-21)31-27-17-28(22-10-7-11-23(30)16-22)32(19-25(27)29)36(33,34)24-14-12-20(2)13-15-24/h4-16,18,28H,3,17,19H2,1-2H3
InChIKeyHBNQXROEPVTHDS-UHFFFAOYSA-N
MW519.07 g/mol
LogP6.60
Rot. Bonds6

About 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine

7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 53384249) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine
PubChem CID53384249
Molecular FormulaC29H27ClN2O3S
Molecular Weight519.07 g/mol
Exact Mass518.14
IUPAC Name7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine
SMILESCCOc1cc(-c2ccccc2)nc2c1CN(S(=O)(=O)c1ccc(C)cc1)C(c1cccc(Cl)c1)C2
InChIInChI=1S/C29H27ClN2O3S/c1-3-35-29-18-26(21-8-5-4-6-9-21)31-27-17-28(22-10-7-11-23(30)16-22)32(19-25(27)29)36(33,34)24-14-12-20(2)13-15-24/h4-16,18,28H,3,17,19H2,1-2H3
InChIKeyHBNQXROEPVTHDS-UHFFFAOYSA-N
XLogP6.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine?
The IUPAC name of 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine (CID 53384249) is 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine.
What is the SMILES notation for 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine?
The canonical SMILES for 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine is CCOc1cc(-c2ccccc2)nc2c1CN(S(=O)(=O)c1ccc(C)cc1)C(c1cccc(Cl)c1)C2.
What is the InChIKey of 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine?
The InChIKey is HBNQXROEPVTHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-3-35-29-18-26(21-8-5-4-6-9-21)31-27-17-28(22-10-7-11-23(30)16-22)32(19-25(27)29)36(33,34)24-14-12-20(2)13-15-24/h4-16,18,28H,3,17,19H2,1-2H3.
What are the key properties of 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine?
7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 519.07 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 53384249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).