2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid

C23H24N2O4S — CID 5081057

IUPAC2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc4ccccc4c(C(=O)O)c3C2)cc1
InChIInChI=1S/C23H24N2O4S/c1-23(2,3)15-8-10-16(11-9-15)30(28,29)25-13-12-20-18(14-25)21(22(26)27)17-6-4-5-7-19(17)24-20/h4-11H,12-14H2,1-3H3,(H,26,27)
InChIKeyPAFBBADCGWSHOH-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid

2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 5081057) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID5081057
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc4ccccc4c(C(=O)O)c3C2)cc1
InChIInChI=1S/C23H24N2O4S/c1-23(2,3)15-8-10-16(11-9-15)30(28,29)25-13-12-20-18(14-25)21(22(26)27)17-6-4-5-7-19(17)24-20/h4-11H,12-14H2,1-3H3,(H,26,27)
InChIKeyPAFBBADCGWSHOH-UHFFFAOYSA-N
XLogP3.98
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid (CID 5081057) is 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc4ccccc4c(C(=O)O)c3C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is PAFBBADCGWSHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-23(2,3)15-8-10-16(11-9-15)30(28,29)25-13-12-20-18(14-25)21(22(26)27)17-6-4-5-7-19(17)24-20/h4-11H,12-14H2,1-3H3,(H,26,27).
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 424.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 5081057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).