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

C26H27N3O6S — CID 44571643

IUPAC6-[(4-nitrophenyl)sulfonyl-(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)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C26H27N3O6S/c1-25(2)13-14-26(3,4)22-15-19(8-11-21(22)25)28(23-12-5-17(16-27-23)24(30)31)36(34,35)20-9-6-18(7-10-20)29(32)33/h5-12,15-16H,13-14H2,1-4H3,(H,30,31)
InChIKeyPALFOWFKWLOCDM-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.56
Rot. Bonds6

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

6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 44571643) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID44571643
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name6-[(4-nitrophenyl)sulfonyl-(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)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C26H27N3O6S/c1-25(2)13-14-26(3,4)22-15-19(8-11-21(22)25)28(23-12-5-17(16-27-23)24(30)31)36(34,35)20-9-6-18(7-10-20)29(32)33/h5-12,15-16H,13-14H2,1-4H3,(H,30,31)
InChIKeyPALFOWFKWLOCDM-UHFFFAOYSA-N
XLogP5.56
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid (CID 44571643) is 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-nitrophenyl)sulfonyl-(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)c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is PALFOWFKWLOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-25(2)13-14-26(3,4)22-15-19(8-11-21(22)25)28(23-12-5-17(16-27-23)24(30)31)36(34,35)20-9-6-18(7-10-20)29(32)33/h5-12,15-16H,13-14H2,1-4H3,(H,30,31).
What are the key properties of 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid?
6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)sulfonyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 44571643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).