N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C24H23FN4O3S2 — CID 55905431

IUPACN-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)s1
InChIInChI=1S/C24H23FN4O3S2/c1-2-21-14-18(16-26)24(33-21)27-23(30)17-4-3-5-22(15-17)34(31,32)29-12-10-28(11-13-29)20-8-6-19(25)7-9-20/h3-9,14-15H,2,10-13H2,1H3,(H,27,30)
InChIKeyVKDOMBPSKYWCBJ-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.08
Rot. Bonds6

About N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 55905431) has the molecular formula C24H23FN4O3S2 and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID55905431
Molecular FormulaC24H23FN4O3S2
Molecular Weight498.61 g/mol
Exact Mass498.12
IUPAC NameN-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)s1
InChIInChI=1S/C24H23FN4O3S2/c1-2-21-14-18(16-26)24(33-21)27-23(30)17-4-3-5-22(15-17)34(31,32)29-12-10-28(11-13-29)20-8-6-19(25)7-9-20/h3-9,14-15H,2,10-13H2,1H3,(H,27,30)
InChIKeyVKDOMBPSKYWCBJ-UHFFFAOYSA-N
XLogP4.08
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide
CID 55905941
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
N-(3-ethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 42965111
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
N-(4-fluoro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 26239928
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 31527634
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 43074877
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 129376535
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 112761324
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-phenylpropyl)benzamide
CID 27647131

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 55905431) is N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is CCc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)s1.
What is the InChIKey of N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is VKDOMBPSKYWCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S2/c1-2-21-14-18(16-26)24(33-21)27-23(30)17-4-3-5-22(15-17)34(31,32)29-12-10-28(11-13-29)20-8-6-19(25)7-9-20/h3-9,14-15H,2,10-13H2,1H3,(H,27,30).
What are the key properties of N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 498.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 55905431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).