4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide

C21H21ClFN5O3S2 — CID 166030991

IUPAC4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)s2)cc1F
InChIInChI=1S/C21H21ClFN5O3S2/c1-26(2)20(29)15-8-7-14(13-17(15)23)19-24-25-21(32-19)27-9-11-28(12-10-27)33(30,31)18-6-4-3-5-16(18)22/h3-8,13H,9-12H2,1-2H3
InChIKeyMCVGWOZCJQWLKG-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.21
Rot. Bonds5

About 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide

4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 166030991) has the molecular formula C21H21ClFN5O3S2 and a molecular weight of 510.02 g/mol. Its IUPAC name is 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID166030991
Molecular FormulaC21H21ClFN5O3S2
Molecular Weight510.02 g/mol
Exact Mass509.08
IUPAC Name4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)s2)cc1F
InChIInChI=1S/C21H21ClFN5O3S2/c1-26(2)20(29)15-8-7-14(13-17(15)23)19-24-25-21(32-19)27-9-11-28(12-10-27)33(30,31)18-6-4-3-5-16(18)22/h3-8,13H,9-12H2,1-2H3
InChIKeyMCVGWOZCJQWLKG-UHFFFAOYSA-N
XLogP3.21
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide (CID 166030991) is 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)s2)cc1F.
What is the InChIKey of 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is MCVGWOZCJQWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S2/c1-26(2)20(29)15-8-7-14(13-17(15)23)19-24-25-21(32-19)27-9-11-28(12-10-27)33(30,31)18-6-4-3-5-16(18)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide?
4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 510.02 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 166030991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).