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

C22H27ClFN3O6S2 — CID 98418735

IUPAC3-[4-(3-chloro-4-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)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClFN3O6S2/c1-32-22-7-5-17(34(28,29)25-15-16-3-2-12-33-16)14-21(22)26-8-10-27(11-9-26)35(30,31)18-4-6-20(24)19(23)13-18/h4-7,13-14,16,25H,2-3,8-12,15H2,1H3/t16-/m1/s1
InChIKeyVGYJUIPTRNHQSK-MRXNPFEDSA-N
MW548.06 g/mol
LogP2.46
Rot. Bonds8

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

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98418735) has the molecular formula C22H27ClFN3O6S2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98418735
Molecular FormulaC22H27ClFN3O6S2
Molecular Weight548.06 g/mol
Exact Mass547.10
IUPAC Name3-[4-(3-chloro-4-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)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClFN3O6S2/c1-32-22-7-5-17(34(28,29)25-15-16-3-2-12-33-16)14-21(22)26-8-10-27(11-9-26)35(30,31)18-4-6-20(24)19(23)13-18/h4-7,13-14,16,25H,2-3,8-12,15H2,1H3/t16-/m1/s1
InChIKeyVGYJUIPTRNHQSK-MRXNPFEDSA-N
XLogP2.46
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088940
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769958
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088955
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
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
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
3-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 46088867
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19132665

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98418735) is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(3-chloro-4-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)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is VGYJUIPTRNHQSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27ClFN3O6S2/c1-32-22-7-5-17(34(28,29)25-15-16-3-2-12-33-16)14-21(22)26-8-10-27(11-9-26)35(30,31)18-4-6-20(24)19(23)13-18/h4-7,13-14,16,25H,2-3,8-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 548.06 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98418735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).