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

C22H22ClN5O3S2 — CID 3936958

IUPAC2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C22H22ClN5O3S2/c23-19-9-8-17(14-18(19)20(29)24-22-26-25-21(32-22)15-6-7-15)33(30,31)28-12-10-27(11-13-28)16-4-2-1-3-5-16/h1-5,8-9,14-15H,6-7,10-13H2,(H,24,26,29)
InChIKeyBGTUCTZOOKPBSX-UHFFFAOYSA-N
MW504.04 g/mol
LogP3.83
Rot. Bonds6

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

2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 3936958) has the molecular formula C22H22ClN5O3S2 and a molecular weight of 504.04 g/mol. Its IUPAC name is 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID3936958
Molecular FormulaC22H22ClN5O3S2
Molecular Weight504.04 g/mol
Exact Mass503.09
IUPAC Name2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C22H22ClN5O3S2/c23-19-9-8-17(14-18(19)20(29)24-22-26-25-21(32-22)15-6-7-15)33(30,31)28-12-10-27(11-13-28)16-4-2-1-3-5-16/h1-5,8-9,14-15H,6-7,10-13H2,(H,24,26,29)
InChIKeyBGTUCTZOOKPBSX-UHFFFAOYSA-N
XLogP3.83
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 53.83
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
2-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazine-1-sulfonyl)benzamide
CID 2398837
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
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-5-(4-ethylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 24978689
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2116560
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 3936958) is 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide is O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BGTUCTZOOKPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S2/c23-19-9-8-17(14-18(19)20(29)24-22-26-25-21(32-22)15-6-7-15)33(30,31)28-12-10-27(11-13-28)16-4-2-1-3-5-16/h1-5,8-9,14-15H,6-7,10-13H2,(H,24,26,29).
What are the key properties of 2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 504.04 g/mol, XLogP of 3.83, 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-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3936958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).