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

C26H29NO6S — CID 10227851

IUPAC4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
SMILESC=C(C)CN(c1cc(C)c(C)cc1OCc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C)o1
InChIInChI=1S/C26H29NO6S/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/h7-13H,1,14-15H2,2-6H3,(H,28,29)
InChIKeyWKFBBMNDRWBDNW-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.56
Rot. Bonds9

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

4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid (PubChem CID 10227851) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
PubChem CID10227851
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid
SMILESC=C(C)CN(c1cc(C)c(C)cc1OCc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C)o1
InChIInChI=1S/C26H29NO6S/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/h7-13H,1,14-15H2,2-6H3,(H,28,29)
InChIKeyWKFBBMNDRWBDNW-UHFFFAOYSA-N
XLogP5.56
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid (CID 10227851) is 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid is C=C(C)CN(c1cc(C)c(C)cc1OCc1ccc(C(=O)O)cc1C)S(=O)(=O)c1ccc(C)o1.
What is the InChIKey of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
The InChIKey is WKFBBMNDRWBDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/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/h7-13H,1,14-15H2,2-6H3,(H,28,29).
What are the key properties of 4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid?
4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid has a molecular weight of 483.59 g/mol, XLogP of 5.56, 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-methylprop-2-enyl)amino]phenoxy]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 10227851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).