3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide

C20H22N4O4S2 — CID 55905941

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide
SMILESCCc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)s1
InChIInChI=1S/C20H22N4O4S2/c1-3-17-11-16(13-21)20(29-17)22-19(26)15-5-4-6-18(12-15)30(27,28)24-9-7-23(8-10-24)14(2)25/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,26)
InChIKeyXUUGMQYJEDGWIP-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.29
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide (PubChem CID 55905941) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide
PubChem CID55905941
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide
SMILESCCc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)s1
InChIInChI=1S/C20H22N4O4S2/c1-3-17-11-16(13-21)20(29-17)22-19(26)15-5-4-6-18(12-15)30(27,28)24-9-7-23(8-10-24)14(2)25/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,26)
InChIKeyXUUGMQYJEDGWIP-UHFFFAOYSA-N
XLogP2.29
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5-ethylthiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55905431
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
N-(3-cyano-5-ethylthiophen-2-yl)-5-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 55905052
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
CID 30839893
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 19257272
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733751
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
CID 18229319
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide (CID 55905941) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide is CCc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)s1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide?
The InChIKey is XUUGMQYJEDGWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-3-17-11-16(13-21)20(29-17)22-19(26)15-5-4-6-18(12-15)30(27,28)24-9-7-23(8-10-24)14(2)25/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,26).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide has a molecular weight of 446.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-cyano-5-ethylthiophen-2-yl)benzamide is sourced from PubChem (CID 55905941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).