6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid

C26H28N2O4S — CID 44571532

IUPAC6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C26H28N2O4S/c1-25(2)14-15-26(3,4)22-16-19(11-12-21(22)25)28(23-13-10-18(17-27-23)24(29)30)33(31,32)20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H,29,30)
InChIKeyMZFSVQPALHYXNW-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.66
Rot. Bonds5

About 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid

6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 44571532) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID44571532
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C26H28N2O4S/c1-25(2)14-15-26(3,4)22-16-19(11-12-21(22)25)28(23-13-10-18(17-27-23)24(29)30)33(31,32)20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H,29,30)
InChIKeyMZFSVQPALHYXNW-UHFFFAOYSA-N
XLogP5.66
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (CID 44571532) is 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is MZFSVQPALHYXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-25(2)14-15-26(3,4)22-16-19(11-12-21(22)25)28(23-13-10-18(17-27-23)24(29)30)33(31,32)20-8-6-5-7-9-20/h5-13,16-17H,14-15H2,1-4H3,(H,29,30).
What are the key properties of 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 464.59 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzenesulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 44571532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).