N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H24N6O5S3 — CID 100714608

IUPACN-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H24N6O5S3/c1-15-8-9-17(14-18(15)35(31,32)27-12-10-26(2)11-13-27)25-34(29,30)21-24-23-20(33-21)22-19(28)16-6-4-3-5-7-16/h3-9,14,25H,10-13H2,1-2H3,(H,22,23,28)
InChIKeyJPCWRGYMCMTFJY-UHFFFAOYSA-N
MW536.66 g/mol
LogP1.84
Rot. Bonds7

About N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100714608) has the molecular formula C21H24N6O5S3 and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100714608
Molecular FormulaC21H24N6O5S3
Molecular Weight536.66 g/mol
Exact Mass536.10
IUPAC NameN-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H24N6O5S3/c1-15-8-9-17(14-18(15)35(31,32)27-12-10-26(2)11-13-27)25-34(29,30)21-24-23-20(33-21)22-19(28)16-6-4-3-5-7-16/h3-9,14,25H,10-13H2,1-2H3,(H,22,23,28)
InChIKeyJPCWRGYMCMTFJY-UHFFFAOYSA-N
XLogP1.84
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100714608) is N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JPCWRGYMCMTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S3/c1-15-8-9-17(14-18(15)35(31,32)27-12-10-26(2)11-13-27)25-34(29,30)21-24-23-20(33-21)22-19(28)16-6-4-3-5-7-16/h3-9,14,25H,10-13H2,1-2H3,(H,22,23,28).
What are the key properties of N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 536.66 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100714608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).