4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide

C38H31ClN6O6S4 — CID 159612874

IUPAC4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide
SMILESNc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.O=C(COc1cccc(Cl)c1)Nc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C23H18ClN3O4S2.C15H13N3O2S2/c24-18-2-1-3-20(14-18)31-15-22(28)26-19-8-4-16(5-9-19)17-6-10-21(11-7-17)33(29,30)27-23-25-12-13-32-23;16-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22(19,20)18-15-17-9-10-21-15/h1-14H,15H2,(H,25,27)(H,26,28);1-10H,16H2,(H,17,18)
InChIKeyMMXQMBBAYRUBCO-UHFFFAOYSA-N
MW831.42 g/mol
LogP8.47
Rot. Bonds12

About 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide

4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide (PubChem CID 159612874) has the molecular formula C38H31ClN6O6S4 and a molecular weight of 831.42 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide
PubChem CID159612874
Molecular FormulaC38H31ClN6O6S4
Molecular Weight831.42 g/mol
Exact Mass830.09
IUPAC Name4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide
SMILESNc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.O=C(COc1cccc(Cl)c1)Nc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C23H18ClN3O4S2.C15H13N3O2S2/c24-18-2-1-3-20(14-18)31-15-22(28)26-19-8-4-16(5-9-19)17-6-10-21(11-7-17)33(29,30)27-23-25-12-13-32-23;16-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22(19,20)18-15-17-9-10-21-15/h1-14H,15H2,(H,25,27)(H,26,28);1-10H,16H2,(H,17,18)
InChIKeyMMXQMBBAYRUBCO-UHFFFAOYSA-N
XLogP8.47
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.42
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2135518
2-(4-phenylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 4511693
2-(4-propan-2-ylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1015546
2-(4-chloro-2-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1291104
2-(3-chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638123
2-(3-methoxyphenyl)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide
CID 16665833
2-(2,1,3-benzoxadiazol-5-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544266
2-(1,3-benzodioxol-5-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 17310281
N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]-2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetamide
CID 16665835
2-(2,4-dimethylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1090728
2-isoquinolin-1-yloxy-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88543999
4-(2-aminophenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 84553695

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide?
The IUPAC name of 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide (CID 159612874) is 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide.
What is the SMILES notation for 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide?
The canonical SMILES for 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide is Nc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.O=C(COc1cccc(Cl)c1)Nc1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide?
The InChIKey is MMXQMBBAYRUBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S2.C15H13N3O2S2/c24-18-2-1-3-20(14-18)31-15-22(28)26-19-8-4-16(5-9-19)17-6-10-21(11-7-17)33(29,30)27-23-25-12-13-32-23;16-13-5-1-11(2-6-13)12-3-7-14(8-4-12)22(19,20)18-15-17-9-10-21-15/h1-14H,15H2,(H,25,27)(H,26,28);1-10H,16H2,(H,17,18).
What are the key properties of 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide?
4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide has a molecular weight of 831.42 g/mol, XLogP of 8.47, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-(3-chlorophenoxy)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]acetamide is sourced from PubChem (CID 159612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).