4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid

C22H21NO6S — CID 22671965

IUPAC4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
SMILESC=CCN(c1ccc(C)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccco1
InChIInChI=1S/C22H21NO6S/c1-3-12-23(30(26,27)21-5-4-13-28-21)19-11-6-16(2)14-20(19)29-15-17-7-9-18(10-8-17)22(24)25/h3-11,13-14H,1,12,15H2,2H3,(H,24,25)
InChIKeyCJXANWMUSLFNJY-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.25
Rot. Bonds9

About 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid

4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid (PubChem CID 22671965) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
PubChem CID22671965
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
SMILESC=CCN(c1ccc(C)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccco1
InChIInChI=1S/C22H21NO6S/c1-3-12-23(30(26,27)21-5-4-13-28-21)19-11-6-16(2)14-20(19)29-15-17-7-9-18(10-8-17)22(24)25/h3-11,13-14H,1,12,15H2,2H3,(H,24,25)
InChIKeyCJXANWMUSLFNJY-UHFFFAOYSA-N
XLogP4.25
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672154
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671993
4-[[2-[(4-amino-3-methoxybenzoyl)-methylamino]-5-methylphenoxy]methyl]benzoic acid
CID 23226388
4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22672093
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 22672107
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid (CID 22671965) is 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid is C=CCN(c1ccc(C)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccco1.
What is the InChIKey of 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is CJXANWMUSLFNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-3-12-23(30(26,27)21-5-4-13-28-21)19-11-6-16(2)14-20(19)29-15-17-7-9-18(10-8-17)22(24)25/h3-11,13-14H,1,12,15H2,2H3,(H,24,25).
What are the key properties of 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid?
4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 22671965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).