butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

C22H22FN3O5S2 — CID 16944561

IUPACbutyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C22H22FN3O5S2/c1-3-4-13-31-21(28)15-5-9-17(10-6-15)25-20(27)19-14(2)24-22(32-19)26-33(29,30)18-11-7-16(23)8-12-18/h5-12H,3-4,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeySLYUWPALMMVINU-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.60
Rot. Bonds9

About butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 16944561) has the molecular formula C22H22FN3O5S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID16944561
Molecular FormulaC22H22FN3O5S2
Molecular Weight491.57 g/mol
Exact Mass491.10
IUPAC Namebutyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2C)cc1
InChIInChI=1S/C22H22FN3O5S2/c1-3-4-13-31-21(28)15-5-9-17(10-6-15)25-20(27)19-14(2)24-22(32-19)26-33(29,30)18-11-7-16(23)8-12-18/h5-12H,3-4,13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeySLYUWPALMMVINU-UHFFFAOYSA-N
XLogP4.60
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16802460
N-(4-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944549
N-(4-bromo-3-methylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944585
butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897208
2-(benzenesulfonamido)-N-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16828747
2-(benzenesulfonamido)-4-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 16944408
N,N-dibutyl-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944479
2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxamide
CID 16944982
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(2-methylsulfanylphenyl)-1,3-thiazole-5-carboxamide
CID 16944556
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
N-(4-methoxy-3-methylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16945038

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (CID 16944561) is butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc2C)cc1.
What is the InChIKey of butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is SLYUWPALMMVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S2/c1-3-4-13-31-21(28)15-5-9-17(10-6-15)25-20(27)19-14(2)24-22(32-19)26-33(29,30)18-11-7-16(23)8-12-18/h5-12H,3-4,13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 16944561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).