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

C24H32N2O4S — CID 44571531

IUPAC6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C24H32N2O4S/c1-6-7-14-31(29,30)26(21-11-8-17(16-25-21)22(27)28)18-9-10-19-20(15-18)24(4,5)13-12-23(19,2)3/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,27,28)
InChIKeyCIDVOOAPBDZJDX-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.40
Rot. Bonds7

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

6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 44571531) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID44571531
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIInChI=1S/C24H32N2O4S/c1-6-7-14-31(29,30)26(21-11-8-17(16-25-21)22(27)28)18-9-10-19-20(15-18)24(4,5)13-12-23(19,2)3/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,27,28)
InChIKeyCIDVOOAPBDZJDX-UHFFFAOYSA-N
XLogP5.40
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (CID 44571531) is 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is CCCCS(=O)(=O)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is CIDVOOAPBDZJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-6-7-14-31(29,30)26(21-11-8-17(16-25-21)22(27)28)18-9-10-19-20(15-18)24(4,5)13-12-23(19,2)3/h8-11,15-16H,6-7,12-14H2,1-5H3,(H,27,28).
What are the key properties of 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 444.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butylsulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 44571531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).