methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate

C25H27N3O5S2 — CID 3450897

IUPACmethyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-28(20-6-4-3-5-7-20)35(31,32)21-14-12-18(13-15-21)23(29)27-25-26-22(16-34-25)17-8-10-19(11-9-17)24(30)33-2/h8-16,20H,3-7H2,1-2H3,(H,26,27,29)
InChIKeySOBCWHBPDVCTRB-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.80
Rot. Bonds7

About methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 3450897) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
PubChem CID3450897
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Namemethyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-28(20-6-4-3-5-7-20)35(31,32)21-14-12-18(13-15-21)23(29)27-25-26-22(16-34-25)17-8-10-19(11-9-17)24(30)33-2/h8-16,20H,3-7H2,1-2H3,(H,26,27,29)
InChIKeySOBCWHBPDVCTRB-UHFFFAOYSA-N
XLogP4.80
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

4-[cyclohexyl(methyl)sulfamoyl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3260763
4-[cyclohexyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4099174
4-[cyclopentyl(methyl)sulfamoyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 18584062
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 5078393
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 43947289
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 34314459
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41363909
4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 41363905
methyl 4-[2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121044368
4-[cyclopentyl(methyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 7656045
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate (CID 3450897) is methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)n2)cc1.
What is the InChIKey of methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is SOBCWHBPDVCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-28(20-6-4-3-5-7-20)35(31,32)21-14-12-18(13-15-21)23(29)27-25-26-22(16-34-25)17-8-10-19(11-9-17)24(30)33-2/h8-16,20H,3-7H2,1-2H3,(H,26,27,29).
What are the key properties of methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 513.64 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 3450897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).