4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid

C22H23N3O5S2 — CID 87541248

IUPAC4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccccc2CCCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C22H23N3O5S2/c1-14-21(31-22(23-14)24-15(2)26)32(29,30)25-19-9-4-3-7-17(19)8-5-6-16-10-12-18(13-11-16)20(27)28/h3-4,7,9-13,25H,5-6,8H2,1-2H3,(H,27,28)(H,23,24,26)
InChIKeyCRPUEXZMQNVNPQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.08
Rot. Bonds9

About 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid

4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid (PubChem CID 87541248) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid
PubChem CID87541248
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccccc2CCCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C22H23N3O5S2/c1-14-21(31-22(23-14)24-15(2)26)32(29,30)25-19-9-4-3-7-17(19)8-5-6-16-10-12-18(13-11-16)20(27)28/h3-4,7,9-13,25H,5-6,8H2,1-2H3,(H,27,28)(H,23,24,26)
InChIKeyCRPUEXZMQNVNPQ-UHFFFAOYSA-N
XLogP4.08
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541848
3-[2-[2-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenoxy]ethoxy]phenyl]propanoic acid
CID 87541290
3-[3-[2-[(4-ethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68688402
4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688852
N-[4-methyl-5-(2-pyridin-3-ylethylsulfamoyl)-1,3-thiazol-2-yl]acetamide
CID 118741351
4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161124123
N-[5-(2-aminooxyethylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87281931
N-[4-methyl-5-[(4-methylpiperazin-1-yl)sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 86607109
2-acetamido-4-methyl-1,3-thiazole-5-sulfonic acid;hydrochloride
CID 174820406
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
N-[4-methyl-5-[[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 30285526
(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54527994

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid?
The IUPAC name of 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid (CID 87541248) is 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid is CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccccc2CCCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid?
The InChIKey is CRPUEXZMQNVNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-14-21(31-22(23-14)24-15(2)26)32(29,30)25-19-9-4-3-7-17(19)8-5-6-16-10-12-18(13-11-16)20(27)28/h3-4,7,9-13,25H,5-6,8H2,1-2H3,(H,27,28)(H,23,24,26).
What are the key properties of 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid?
4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid has a molecular weight of 473.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]propyl]benzoic acid is sourced from PubChem (CID 87541248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).