1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one

C21H25ClN2O3S — CID 9429456

IUPAC1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-2-17-7-9-18(10-8-17)11-12-21(25)23-13-15-24(16-14-23)28(26,27)20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3
InChIKeyBWNMQVYFBJIUIX-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.37
Rot. Bonds6

About 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one

1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one (PubChem CID 9429456) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
PubChem CID9429456
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-2-17-7-9-18(10-8-17)11-12-21(25)23-13-15-24(16-14-23)28(26,27)20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3
InChIKeyBWNMQVYFBJIUIX-UHFFFAOYSA-N
XLogP3.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 26204875
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26757215
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113
[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 9289640
5-[3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 27799950
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16616569
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 30796082
4-(2-chlorophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]piperazine-1-carboxamide
CID 25490786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one (CID 9429456) is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one is CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
The InChIKey is BWNMQVYFBJIUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-2-17-7-9-18(10-8-17)11-12-21(25)23-13-15-24(16-14-23)28(26,27)20-6-4-3-5-19(20)22/h3-10H,2,11-16H2,1H3.
What are the key properties of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one?
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one has a molecular weight of 420.96 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 9429456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).