4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide

C25H26N4O4S2 — CID 2095839

IUPAC4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1
InChIInChI=1S/C25H26N4O4S2/c1-16-14-22(17(2)29(16)19-8-10-20(33-5)11-9-19)23-15-34-25(26-23)27-24(30)18-6-12-21(13-7-18)35(31,32)28(3)4/h6-15H,1-5H3,(H,26,27,30)
InChIKeyDHMJOCZUZNZUAT-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.73
Rot. Bonds7

About 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide

4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 2095839) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID2095839
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1
InChIInChI=1S/C25H26N4O4S2/c1-16-14-22(17(2)29(16)19-8-10-20(33-5)11-9-19)23-15-34-25(26-23)27-24(30)18-6-12-21(13-7-18)35(31,32)28(3)4/h6-15H,1-5H3,(H,26,27,30)
InChIKeyDHMJOCZUZNZUAT-UHFFFAOYSA-N
XLogP4.73
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide (CID 2095839) is 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide is COc1ccc(-n2c(C)cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)c2C)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is DHMJOCZUZNZUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-16-14-22(17(2)29(16)19-8-10-20(33-5)11-9-19)23-15-34-25(26-23)27-24(30)18-6-12-21(13-7-18)35(31,32)28(3)4/h6-15H,1-5H3,(H,26,27,30).
What are the key properties of 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide?
4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2095839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).