3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C26H35NO4S — CID 25024878

IUPAC3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2Cc3ccc(CCC(=O)O)cc3C2)c(C(C)(C)C)c1
InChIInChI=1S/C26H35NO4S/c1-25(2,3)20-10-11-23(22(16-20)26(4,5)6)32(30,31)27-21-14-18-9-7-17(8-12-24(28)29)13-19(18)15-21/h7,9-11,13,16,21,27H,8,12,14-15H2,1-6H3,(H,28,29)
InChIKeyVWTOACNHZOVMOI-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.74
Rot. Bonds6

About 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 25024878) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID25024878
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Name3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2Cc3ccc(CCC(=O)O)cc3C2)c(C(C)(C)C)c1
InChIInChI=1S/C26H35NO4S/c1-25(2,3)20-10-11-23(22(16-20)26(4,5)6)32(30,31)27-21-14-18-9-7-17(8-12-24(28)29)13-19(18)15-21/h7,9-11,13,16,21,27H,8,12,14-15H2,1-6H3,(H,28,29)
InChIKeyVWTOACNHZOVMOI-UHFFFAOYSA-N
XLogP4.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 25024878) is 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is CC(C)(C)c1ccc(S(=O)(=O)NC2Cc3ccc(CCC(=O)O)cc3C2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is VWTOACNHZOVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-25(2,3)20-10-11-23(22(16-20)26(4,5)6)32(30,31)27-21-14-18-9-7-17(8-12-24(28)29)13-19(18)15-21/h7,9-11,13,16,21,27H,8,12,14-15H2,1-6H3,(H,28,29).
What are the key properties of 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 457.64 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 25024878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).