2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide

C21H22ClN5O3S2 — CID 2398837

IUPAC2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1
InChIInChI=1S/C21H22ClN5O3S2/c1-2-19-24-25-21(31-19)23-20(28)17-14-16(8-9-18(17)22)32(29,30)27-12-10-26(11-13-27)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,23,25,28)
InChIKeyZXBBVYHUFKTBJG-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide

2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 2398837) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID2398837
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC Name2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1
InChIInChI=1S/C21H22ClN5O3S2/c1-2-19-24-25-21(31-19)23-20(28)17-14-16(8-9-18(17)22)32(29,30)27-12-10-26(11-13-27)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,23,25,28)
InChIKeyZXBBVYHUFKTBJG-UHFFFAOYSA-N
XLogP3.52
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Chloro-5-diethylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1117935
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2536397
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 2998296
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4663171
4-chloro-N-(5-{[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017363
2-chloro-5-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117934
Cambridge id 7110726
CID 1332728
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2334532
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2397908
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2669938
2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 3936958
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 24978689

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 2398837) is 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide is CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)s1.
What is the InChIKey of 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is ZXBBVYHUFKTBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c1-2-19-24-25-21(31-19)23-20(28)17-14-16(8-9-18(17)22)32(29,30)27-12-10-26(11-13-27)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,23,25,28).
What are the key properties of 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 492.03 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2398837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).