methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate

C22H23ClN2O4S2 — CID 90812928

IUPACmethyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate
SMILESCCCN(c1csc(-c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(CC)c(C(=O)OC)c1
InChIInChI=1S/C22H23ClN2O4S2/c1-4-12-25(20-14-30-21(24-20)16-6-9-17(23)10-7-16)31(27,28)18-11-8-15(5-2)19(13-18)22(26)29-3/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyNSDUPSMKQGIQTR-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.42
Rot. Bonds8

About methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate

methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate (PubChem CID 90812928) has the molecular formula C22H23ClN2O4S2 and a molecular weight of 479.02 g/mol. Its IUPAC name is methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate
PubChem CID90812928
Molecular FormulaC22H23ClN2O4S2
Molecular Weight479.02 g/mol
Exact Mass478.08
IUPAC Namemethyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate
SMILESCCCN(c1csc(-c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(CC)c(C(=O)OC)c1
InChIInChI=1S/C22H23ClN2O4S2/c1-4-12-25(20-14-30-21(24-20)16-6-9-17(23)10-7-16)31(27,28)18-11-8-15(5-2)19(13-18)22(26)29-3/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyNSDUPSMKQGIQTR-UHFFFAOYSA-N
XLogP5.42
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate with MolForge

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Related Compounds

methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
CID 69236405
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69236674
methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate
CID 91605401
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69236040
2-(4-chlorophenyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 55433666
methyl 5-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2,4-difluorobenzoate
CID 24659325
methyl 2-methyl-5-[(5-methyl-1,3-benzoxazol-2-yl)-propylsulfamoyl]benzoate
CID 90756042
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate?
The IUPAC name of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate (CID 90812928) is methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate.
What is the SMILES notation for methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate?
The canonical SMILES for methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate is CCCN(c1csc(-c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(CC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate?
The InChIKey is NSDUPSMKQGIQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S2/c1-4-12-25(20-14-30-21(24-20)16-6-9-17(23)10-7-16)31(27,28)18-11-8-15(5-2)19(13-18)22(26)29-3/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate?
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate has a molecular weight of 479.02 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate is sourced from PubChem (CID 90812928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).