3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C22H28FN3O6S2 — CID 92769958

IUPAC3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H28FN3O6S2/c1-31-21-9-8-18(33(27,28)24-16-17-5-4-14-32-17)15-20(21)25-10-12-26(13-11-25)34(29,30)22-7-3-2-6-19(22)23/h2-3,6-9,15,17,24H,4-5,10-14,16H2,1H3/t17-/m1/s1
InChIKeyCAFDMWZFKMWMIX-QGZVFWFLSA-N
MW513.61 g/mol
LogP1.80
Rot. Bonds8

About 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 92769958) has the molecular formula C22H28FN3O6S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID92769958
Molecular FormulaC22H28FN3O6S2
Molecular Weight513.61 g/mol
Exact Mass513.14
IUPAC Name3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H28FN3O6S2/c1-31-21-9-8-18(33(27,28)24-16-17-5-4-14-32-17)15-20(21)25-10-12-26(13-11-25)34(29,30)22-7-3-2-6-19(22)23/h2-3,6-9,15,17,24H,4-5,10-14,16H2,1H3/t17-/m1/s1
InChIKeyCAFDMWZFKMWMIX-QGZVFWFLSA-N
XLogP1.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide with MolForge

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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-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088955
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
2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2123351
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088866
4-methoxy-N-(oxolan-2-ylmethyl)-3-propan-2-ylbenzenesulfonamide
CID 6471718
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-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 92769958) is 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is CAFDMWZFKMWMIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN3O6S2/c1-31-21-9-8-18(33(27,28)24-16-17-5-4-14-32-17)15-20(21)25-10-12-26(13-11-25)34(29,30)22-7-3-2-6-19(22)23/h2-3,6-9,15,17,24H,4-5,10-14,16H2,1H3/t17-/m1/s1.
What are the key properties of 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 513.61 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 92769958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).