6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid

C27H30N2O4S — CID 44571568

IUPAC6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C27H30N2O4S/c1-18-6-10-21(11-7-18)34(32,33)29(24-13-8-19(17-28-24)25(30)31)20-9-12-22-23(16-20)27(4,5)15-14-26(22,2)3/h6-13,16-17H,14-15H2,1-5H3,(H,30,31)
InChIKeyFKFLVZYWXOJIMQ-UHFFFAOYSA-N
MW478.61 g/mol
LogP5.96
Rot. Bonds5

About 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid

6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 44571568) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID44571568
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C27H30N2O4S/c1-18-6-10-21(11-7-18)34(32,33)29(24-13-8-19(17-28-24)25(30)31)20-9-12-22-23(16-20)27(4,5)15-14-26(22,2)3/h6-13,16-17H,14-15H2,1-5H3,(H,30,31)
InChIKeyFKFLVZYWXOJIMQ-UHFFFAOYSA-N
XLogP5.96
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (CID 44571568) is 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is FKFLVZYWXOJIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-18-6-10-21(11-7-18)34(32,33)29(24-13-8-19(17-28-24)25(30)31)20-9-12-22-23(16-20)27(4,5)15-14-26(22,2)3/h6-13,16-17H,14-15H2,1-5H3,(H,30,31).
What are the key properties of 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 44571568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).