(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate

C21H21N3O5S2 — CID 29434910

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCC(=O)Nc1nc(COC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)cs1
InChIInChI=1S/C21H21N3O5S2/c1-13-8-9-14(2)19(10-13)31(27,28)24-18-7-5-4-6-17(18)20(26)29-11-16-12-30-21(23-16)22-15(3)25/h4-10,12,24H,11H2,1-3H3,(H,22,23,25)
InChIKeyPJRSCMRZNWFXCZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.88
Rot. Bonds7

About (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate

(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 29434910) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
PubChem CID29434910
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCC(=O)Nc1nc(COC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)cs1
InChIInChI=1S/C21H21N3O5S2/c1-13-8-9-14(2)19(10-13)31(27,28)24-18-7-5-4-6-17(18)20(26)29-11-16-12-30-21(23-16)22-15(3)25/h4-10,12,24H,11H2,1-3H3,(H,22,23,25)
InChIKeyPJRSCMRZNWFXCZ-UHFFFAOYSA-N
XLogP3.88
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 16528540
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
2-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 35990783
[2-oxo-2-(2-phenylpropylamino)ethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 16528542
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
2-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 55959451
2-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-thiophen-2-ylethyl)benzamide
CID 35990962
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530372
N-(3,5-dichlorophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 2333532
2-[[2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 18571981
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(methylamino)benzoate
CID 16596147

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate (CID 29434910) is (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate is CC(=O)Nc1nc(COC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)cs1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is PJRSCMRZNWFXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-13-8-9-14(2)19(10-13)31(27,28)24-18-7-5-4-6-17(18)20(26)29-11-16-12-30-21(23-16)22-15(3)25/h4-10,12,24H,11H2,1-3H3,(H,22,23,25).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
(2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 459.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 29434910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).