4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C18H19N3O3S2 — CID 33276974

IUPAC4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc1C
InChIInChI=1S/C18H19N3O3S2/c1-13-11-17(25-14(13)2)18(22)20-7-9-21(10-8-20)26(23,24)16-5-3-15(12-19)4-6-16/h3-6,11H,7-10H2,1-2H3
InChIKeyFVKFQXZNCPRAHM-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.38
Rot. Bonds3

About 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 33276974) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID33276974
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc1C
InChIInChI=1S/C18H19N3O3S2/c1-13-11-17(25-14(13)2)18(22)20-7-9-21(10-8-20)26(23,24)16-5-3-15(12-19)4-6-16/h3-6,11H,7-10H2,1-2H3
InChIKeyFVKFQXZNCPRAHM-UHFFFAOYSA-N
XLogP2.38
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 9327033
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
(5-ethyl-4-methylthiophen-2-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24543644
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 56832463

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 33276974) is 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc1C.
What is the InChIKey of 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FVKFQXZNCPRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-13-11-17(25-14(13)2)18(22)20-7-9-21(10-8-20)26(23,24)16-5-3-15(12-19)4-6-16/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 389.50 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 33276974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).