4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

C25H28N2O6S2 — CID 23106387

IUPAC4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)(C)O)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
InChIInChI=1S/C25H28N2O6S2/c1-16-14-34-24(26-16)35(31,32)27(15-25(2,3)30)21-11-19-5-4-6-20(19)12-22(21)33-13-17-7-9-18(10-8-17)23(28)29/h7-12,14,30H,4-6,13,15H2,1-3H3,(H,28,29)
InChIKeyKBPARJNQCKKDJC-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.18
Rot. Bonds9

About 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 23106387) has the molecular formula C25H28N2O6S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID23106387
Molecular FormulaC25H28N2O6S2
Molecular Weight516.64 g/mol
Exact Mass516.14
IUPAC Name4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)(C)O)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
InChIInChI=1S/C25H28N2O6S2/c1-16-14-34-24(26-16)35(31,32)27(15-25(2,3)30)21-11-19-5-4-6-20(19)12-22(21)33-13-17-7-9-18(10-8-17)23(28)29/h7-12,14,30H,4-6,13,15H2,1-3H3,(H,28,29)
InChIKeyKBPARJNQCKKDJC-UHFFFAOYSA-N
XLogP4.18
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 23106387) is 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is Cc1csc(S(=O)(=O)N(CC(C)(C)O)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1.
What is the InChIKey of 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is KBPARJNQCKKDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S2/c1-16-14-34-24(26-16)35(31,32)27(15-25(2,3)30)21-11-19-5-4-6-20(19)12-22(21)33-13-17-7-9-18(10-8-17)23(28)29/h7-12,14,30H,4-6,13,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 516.64 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-hydroxy-2-methylpropyl)-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 23106387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).