3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H27Cl2N3O6S2 — CID 46088955

IUPAC3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H27Cl2N3O6S2/c1-32-20-8-7-17(34(28,29)25-15-16-4-3-13-33-16)14-19(20)26-9-11-27(12-10-26)35(30,31)21-6-2-5-18(23)22(21)24/h2,5-8,14,16,25H,3-4,9-13,15H2,1H3
InChIKeyWZHPUXGWAVWAAR-UHFFFAOYSA-N
MW564.51 g/mol
LogP2.97
Rot. Bonds8

About 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 46088955) has the molecular formula C22H27Cl2N3O6S2 and a molecular weight of 564.51 g/mol. Its IUPAC name is 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID46088955
Molecular FormulaC22H27Cl2N3O6S2
Molecular Weight564.51 g/mol
Exact Mass563.07
IUPAC Name3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C22H27Cl2N3O6S2/c1-32-20-8-7-17(34(28,29)25-15-16-4-3-13-33-16)14-19(20)26-9-11-27(12-10-26)35(30,31)21-6-2-5-18(23)22(21)24/h2,5-8,14,16,25H,3-4,9-13,15H2,1H3
InChIKeyWZHPUXGWAVWAAR-UHFFFAOYSA-N
XLogP2.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769745
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769958
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98418735
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088940
4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088942
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92758585
4-methoxy-N-(oxolan-2-ylmethyl)-3-propan-2-ylbenzenesulfonamide
CID 6471718
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
2,3-dichloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 900517
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19132665
4-iodo-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 34886718

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 46088955) is 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCO2)cc1N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is WZHPUXGWAVWAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O6S2/c1-32-20-8-7-17(34(28,29)25-15-16-4-3-13-33-16)14-19(20)26-9-11-27(12-10-26)35(30,31)21-6-2-5-18(23)22(21)24/h2,5-8,14,16,25H,3-4,9-13,15H2,1H3.
What are the key properties of 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 564.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46088955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).