3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C22H34ClN3O5S — CID 92758585

IUPAC3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1N1CCN(C(=O)CCCCCCl)CC1
InChIInChI=1S/C22H34ClN3O5S/c1-30-21-9-8-19(32(28,29)24-17-18-6-5-15-31-18)16-20(21)25-11-13-26(14-12-25)22(27)7-3-2-4-10-23/h8-9,16,18,24H,2-7,10-15,17H2,1H3/t18-/m1/s1
InChIKeyOEPOGOJUUWACDF-GOSISDBHSA-N
MW488.05 g/mol
LogP2.60
Rot. Bonds11

About 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 92758585) has the molecular formula C22H34ClN3O5S and a molecular weight of 488.05 g/mol. Its IUPAC name is 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID92758585
Molecular FormulaC22H34ClN3O5S
Molecular Weight488.05 g/mol
Exact Mass487.19
IUPAC Name3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1N1CCN(C(=O)CCCCCCl)CC1
InChIInChI=1S/C22H34ClN3O5S/c1-30-21-9-8-19(32(28,29)24-17-18-6-5-15-31-18)16-20(21)25-11-13-26(14-12-25)22(27)7-3-2-4-10-23/h8-9,16,18,24H,2-7,10-15,17H2,1H3/t18-/m1/s1
InChIKeyOEPOGOJUUWACDF-GOSISDBHSA-N
XLogP2.60
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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-(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-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088940
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632
4-methoxy-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769745
4-methoxy-3-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088942
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
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
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-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 92758585) is 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1N1CCN(C(=O)CCCCCCl)CC1.
What is the InChIKey of 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is OEPOGOJUUWACDF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34ClN3O5S/c1-30-21-9-8-19(32(28,29)24-17-18-6-5-15-31-18)16-20(21)25-11-13-26(14-12-25)22(27)7-3-2-4-10-23/h8-9,16,18,24H,2-7,10-15,17H2,1H3/t18-/m1/s1.
What are the key properties of 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 488.05 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chlorohexanoyl)piperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 92758585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).