2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid

C27H37NO4S — CID 153466398

IUPAC2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H37NO4S/c1-8-27(9-2,24(29)30)19-10-12-20(13-11-19)28-33(31,32)23-17-22-21(16-18(23)3)25(4,5)14-15-26(22,6)7/h10-13,16-17,28H,8-9,14-15H2,1-7H3,(H,29,30)
InChIKeyNXQREWXHBBIHHU-UHFFFAOYSA-N
MW471.66 g/mol
LogP6.29
Rot. Bonds7

About 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid

2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid (PubChem CID 153466398) has the molecular formula C27H37NO4S and a molecular weight of 471.66 g/mol. Its IUPAC name is 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid
PubChem CID153466398
Molecular FormulaC27H37NO4S
Molecular Weight471.66 g/mol
Exact Mass471.24
IUPAC Name2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H37NO4S/c1-8-27(9-2,24(29)30)19-10-12-20(13-11-19)28-33(31,32)23-17-22-21(16-18(23)3)25(4,5)14-15-26(22,6)7/h10-13,16-17,28H,8-9,14-15H2,1-7H3,(H,29,30)
InChIKeyNXQREWXHBBIHHU-UHFFFAOYSA-N
XLogP6.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 56.29
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-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid (CID 153466398) is 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid is CCC(CC)(C(=O)O)c1ccc(NS(=O)(=O)c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
The InChIKey is NXQREWXHBBIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4S/c1-8-27(9-2,24(29)30)19-10-12-20(13-11-19)28-33(31,32)23-17-22-21(16-18(23)3)25(4,5)14-15-26(22,6)7/h10-13,16-17,28H,8-9,14-15H2,1-7H3,(H,29,30).
What are the key properties of 2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid?
2-ethyl-2-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid has a molecular weight of 471.66 g/mol, XLogP of 6.29, 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-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonylamino]phenyl]butanoic acid is sourced from PubChem (CID 153466398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).