4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid

C22H24N2O5S2 — CID 23106348

IUPAC4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(N(C(C)C)S(=O)(=O)c2nccs2)cc1C
InChIInChI=1S/C22H24N2O5S2/c1-14(2)24(31(27,28)22-23-9-10-30-22)19-11-15(3)16(4)12-20(19)29-13-17-5-7-18(8-6-17)21(25)26/h5-12,14H,13H2,1-4H3,(H,25,26)
InChIKeyQWTILIQYJYCKQC-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.64
Rot. Bonds8

About 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid

4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid (PubChem CID 23106348) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
PubChem CID23106348
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
SMILESCc1cc(OCc2ccc(C(=O)O)cc2)c(N(C(C)C)S(=O)(=O)c2nccs2)cc1C
InChIInChI=1S/C22H24N2O5S2/c1-14(2)24(31(27,28)22-23-9-10-30-22)19-11-15(3)16(4)12-20(19)29-13-17-5-7-18(8-6-17)21(25)26/h5-12,14H,13H2,1-4H3,(H,25,26)
InChIKeyQWTILIQYJYCKQC-UHFFFAOYSA-N
XLogP4.64
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-2-phenylmethoxyphenyl)-N-propan-2-yl-1,3-thiazole-2-sulfonamide
CID 141057792
(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
CID 10142775
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
(E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 10230612
N-[4,5-dimethyl-2-[[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]methoxy]phenyl]-4-methyl-N-propan-2-yl-1,3-thiazole-2-sulfonamide
CID 73412204
4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672154
4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22672093
4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid
CID 23106401
4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid
CID 143493094
potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 173001297

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid (CID 23106348) is 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid is Cc1cc(OCc2ccc(C(=O)O)cc2)c(N(C(C)C)S(=O)(=O)c2nccs2)cc1C.
What is the InChIKey of 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is QWTILIQYJYCKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-14(2)24(31(27,28)22-23-9-10-30-22)19-11-15(3)16(4)12-20(19)29-13-17-5-7-18(8-6-17)21(25)26/h5-12,14H,13H2,1-4H3,(H,25,26).
What are the key properties of 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid?
4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 460.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23106348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).