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

C22H27ClFN3O6S2 — CID 46088940

IUPAC3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)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
InChIKeyVGYJUIPTRNHQSK-UHFFFAOYSA-N
MW548.06 g/mol
LogP2.46
Rot. Bonds8

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

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 46088940) 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-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID46088940
Molecular FormulaC22H27ClFN3O6S2
Molecular Weight548.06 g/mol
Exact Mass547.10
IUPAC Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCO2)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
InChIKeyVGYJUIPTRNHQSK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 46088940) is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCCO2)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-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is VGYJUIPTRNHQSK-UHFFFAOYSA-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.
What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46088940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).