4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid

C22H29NO5S — CID 22672107

IUPAC4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
SMILESCCCS(=O)(=O)N(CC(C)C)c1cc(C)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H29NO5S/c1-5-12-29(26,27)23(14-16(2)3)20-13-17(4)6-11-21(20)28-15-18-7-9-19(10-8-18)22(24)25/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,24,25)
InChIKeyJTUVZPHGQJLZBN-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.47
Rot. Bonds10

About 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid

4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid (PubChem CID 22672107) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
PubChem CID22672107
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid
SMILESCCCS(=O)(=O)N(CC(C)C)c1cc(C)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H29NO5S/c1-5-12-29(26,27)23(14-16(2)3)20-13-17(4)6-11-21(20)28-15-18-7-9-19(10-8-18)22(24)25/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,24,25)
InChIKeyJTUVZPHGQJLZBN-UHFFFAOYSA-N
XLogP4.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671993
4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22672093
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one
CID 159594220
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671965
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
4-[[2-[benzenesulfonyl(2-methoxyethoxymethyl)amino]-4-chlorophenoxy]methyl]benzoic acid
CID 15922880
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid (CID 22672107) is 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid is CCCS(=O)(=O)N(CC(C)C)c1cc(C)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is JTUVZPHGQJLZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-5-12-29(26,27)23(14-16(2)3)20-13-17(4)6-11-21(20)28-15-18-7-9-19(10-8-18)22(24)25/h6-11,13,16H,5,12,14-15H2,1-4H3,(H,24,25).
What are the key properties of 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid?
4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 419.54 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-[2-methylpropyl(propylsulfonyl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).