2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid

C26H35NO4S — CID 149362087

IUPAC2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H35NO4S/c1-7-26(8-2,23(28)29)18-9-11-19(12-10-18)27-32(30,31)20-13-14-21-22(17-20)25(5,6)16-15-24(21,3)4/h9-14,17,27H,7-8,15-16H2,1-6H3,(H,28,29)
InChIKeyYICMNMYTJJNEQA-UHFFFAOYSA-N
MW457.64 g/mol
LogP5.98
Rot. Bonds7

About 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid

2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid (PubChem CID 149362087) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid
PubChem CID149362087
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H35NO4S/c1-7-26(8-2,23(28)29)18-9-11-19(12-10-18)27-32(30,31)20-13-14-21-22(17-20)25(5,6)16-15-24(21,3)4/h9-14,17,27H,7-8,15-16H2,1-6H3,(H,28,29)
InChIKeyYICMNMYTJJNEQA-UHFFFAOYSA-N
XLogP5.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid (CID 149362087) is 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid is CCC(CC)(C(=O)O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
The InChIKey is YICMNMYTJJNEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-7-26(8-2,23(28)29)18-9-11-19(12-10-18)27-32(30,31)20-13-14-21-22(17-20)25(5,6)16-15-24(21,3)4/h9-14,17,27H,7-8,15-16H2,1-6H3,(H,28,29).
What are the key properties of 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid has a molecular weight of 457.64 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid is sourced from PubChem (CID 149362087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).