4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid

C26H31NO6S — CID 10299802

IUPAC4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2C)o1
InChIInChI=1S/C26H31NO6S/c1-16(2)14-27(34(30,31)25-10-7-20(6)33-25)23-12-17(3)18(4)13-24(23)32-15-22-9-8-21(26(28)29)11-19(22)5/h7-13,16H,14-15H2,1-6H3,(H,28,29)
InChIKeyIQXOMZMFCPBOBN-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.64
Rot. Bonds9

About 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid

4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid (PubChem CID 10299802) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid
PubChem CID10299802
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2C)o1
InChIInChI=1S/C26H31NO6S/c1-16(2)14-27(34(30,31)25-10-7-20(6)33-25)23-12-17(3)18(4)13-24(23)32-15-22-9-8-21(26(28)29)11-19(22)5/h7-13,16H,14-15H2,1-6H3,(H,28,29)
InChIKeyIQXOMZMFCPBOBN-UHFFFAOYSA-N
XLogP5.64
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid (CID 10299802) is 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2C)o1.
What is the InChIKey of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
The InChIKey is IQXOMZMFCPBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-16(2)14-27(34(30,31)25-10-7-20(6)33-25)23-12-17(3)18(4)13-24(23)32-15-22-9-8-21(26(28)29)11-19(22)5/h7-13,16H,14-15H2,1-6H3,(H,28,29).
What are the key properties of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid has a molecular weight of 485.60 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 10299802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).