4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C22H18ClN3O4S — CID 22109039

IUPAC4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1
InChIInChI=1S/C22H18ClN3O4S/c23-18-5-3-17(4-6-18)20-9-10-21(30-20)22(27)25-11-13-26(14-12-25)31(28,29)19-7-1-16(15-24)2-8-19/h1-10H,11-14H2
InChIKeyHAQRTZSKPBMGOM-UHFFFAOYSA-N
MW455.92 g/mol
LogP3.62
Rot. Bonds4

About 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 22109039) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID22109039
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1
InChIInChI=1S/C22H18ClN3O4S/c23-18-5-3-17(4-6-18)20-9-10-21(30-20)22(27)25-11-13-26(14-12-25)31(28,29)19-7-1-16(15-24)2-8-19/h1-10H,11-14H2
InChIKeyHAQRTZSKPBMGOM-UHFFFAOYSA-N
XLogP3.62
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-chlorophenyl)furan-2-yl]-piperazin-1-ylmethanone
CID 24857857
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 24677649
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
[5-(4-chlorophenyl)furan-2-yl]-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]methanone
CID 17335544
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55646198
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 22109039) is 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1.
What is the InChIKey of 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is HAQRTZSKPBMGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c23-18-5-3-17(4-6-18)20-9-10-21(30-20)22(27)25-11-13-26(14-12-25)31(28,29)19-7-1-16(15-24)2-8-19/h1-10H,11-14H2.
What are the key properties of 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 455.92 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 22109039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).