2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

C24H31NO4S — CID 25024279

IUPAC2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2Cc3ccc(C(=O)O)cc3C2)c(C(C)(C)C)c1
InChIInChI=1S/C24H31NO4S/c1-23(2,3)18-9-10-21(20(14-18)24(4,5)6)30(28,29)25-19-12-15-7-8-16(22(26)27)11-17(15)13-19/h7-11,14,19,25H,12-13H2,1-6H3,(H,26,27)
InChIKeySTIFHKORDGWRKT-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.43
Rot. Bonds4

About 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid

2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25024279) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25024279
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC2Cc3ccc(C(=O)O)cc3C2)c(C(C)(C)C)c1
InChIInChI=1S/C24H31NO4S/c1-23(2,3)18-9-10-21(20(14-18)24(4,5)6)30(28,29)25-19-12-15-7-8-16(22(26)27)11-17(15)13-19/h7-11,14,19,25H,12-13H2,1-6H3,(H,26,27)
InChIKeySTIFHKORDGWRKT-UHFFFAOYSA-N
XLogP4.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25024279) is 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)NC2Cc3ccc(C(=O)O)cc3C2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is STIFHKORDGWRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-23(2,3)18-9-10-21(20(14-18)24(4,5)6)30(28,29)25-19-12-15-7-8-16(22(26)27)11-17(15)13-19/h7-11,14,19,25H,12-13H2,1-6H3,(H,26,27).
What are the key properties of 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid?
2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 429.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-ditert-butylphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25024279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).