2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C16H20ClN5O3S2 — CID 24978689

IUPAC2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(C)s3)c2)CC1
InChIInChI=1S/C16H20ClN5O3S2/c1-3-21-6-8-22(9-7-21)27(24,25)12-4-5-14(17)13(10-12)15(23)18-16-20-19-11(2)26-16/h4-5,10H,3,6-9H2,1-2H3,(H,18,20,23)
InChIKeyLFBGWOTUBKMDEI-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.08
Rot. Bonds5

About 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 24978689) has the molecular formula C16H20ClN5O3S2 and a molecular weight of 429.96 g/mol. Its IUPAC name is 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID24978689
Molecular FormulaC16H20ClN5O3S2
Molecular Weight429.96 g/mol
Exact Mass429.07
IUPAC Name2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(C)s3)c2)CC1
InChIInChI=1S/C16H20ClN5O3S2/c1-3-21-6-8-22(9-7-21)27(24,25)12-4-5-14(17)13(10-12)15(23)18-16-20-19-11(2)26-16/h4-5,10H,3,6-9H2,1-2H3,(H,18,20,23)
InChIKeyLFBGWOTUBKMDEI-UHFFFAOYSA-N
XLogP2.08
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1284554
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 1547913
2-Chloro-5-diethylsulfamoyl-N-[1,3,4]thiadiazol-2-yl-benzamide
CID 649199
4-(4-Benzyl-piperazine-1-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650132
3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
2-Chloro-5-diethylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 1117935
4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2080537
2-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazine-1-sulfonyl)benzamide
CID 2398837
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-(1-piperidinylsulfonyl)benzamide
CID 2995070
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4663171
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24820017
3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 24978689) is 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(C)s3)c2)CC1.
What is the InChIKey of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LFBGWOTUBKMDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S2/c1-3-21-6-8-22(9-7-21)27(24,25)12-4-5-14(17)13(10-12)15(23)18-16-20-19-11(2)26-16/h4-5,10H,3,6-9H2,1-2H3,(H,18,20,23).
What are the key properties of 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 429.96 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 24978689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).