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

C27H30N2O5S — CID 44571569

IUPAC6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C27H30N2O5S/c1-26(2)14-15-27(3,4)23-16-19(7-12-22(23)26)29(24-13-6-18(17-28-24)25(30)31)35(32,33)21-10-8-20(34-5)9-11-21/h6-13,16-17H,14-15H2,1-5H3,(H,30,31)
InChIKeyGLIAUYWGMWDHTB-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.66
Rot. Bonds6

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

6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 44571569) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID44571569
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C27H30N2O5S/c1-26(2)14-15-27(3,4)23-16-19(7-12-22(23)26)29(24-13-6-18(17-28-24)25(30)31)35(32,33)21-10-8-20(34-5)9-11-21/h6-13,16-17H,14-15H2,1-5H3,(H,30,31)
InChIKeyGLIAUYWGMWDHTB-UHFFFAOYSA-N
XLogP5.66
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (CID 44571569) is 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is COc1ccc(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-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is GLIAUYWGMWDHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-26(2)14-15-27(3,4)23-16-19(7-12-22(23)26)29(24-13-6-18(17-28-24)25(30)31)35(32,33)21-10-8-20(34-5)9-11-21/h6-13,16-17H,14-15H2,1-5H3,(H,30,31).
What are the key properties of 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 44571569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).