1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium

C18H21ClFN2O3S+ — CID 4249955

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c1-25-17-6-5-15(19)12-18(17)26(23,24)22-9-7-21(8-10-22)13-14-3-2-4-16(20)11-14/h2-6,11-12H,7-10,13H2,1H3/p+1
InChIKeyDHDVWTTZQHEHOZ-UHFFFAOYSA-O
MW399.90 g/mol
LogP1.58
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium (PubChem CID 4249955) has the molecular formula C18H21ClFN2O3S+ and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
PubChem CID4249955
Molecular FormulaC18H21ClFN2O3S+
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20ClFN2O3S/c1-25-17-6-5-15(19)12-18(17)26(23,24)22-9-7-21(8-10-22)13-14-3-2-4-16(20)11-14/h2-6,11-12H,7-10,13H2,1H3/p+1
InChIKeyDHDVWTTZQHEHOZ-UHFFFAOYSA-O
XLogP1.58
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 5093122
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
4-(5-chloro-2-methoxyphenyl)sulfonylthiomorpholine
CID 27241340
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium (CID 4249955) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium is COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
The InChIKey is DHDVWTTZQHEHOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-25-17-6-5-15(19)12-18(17)26(23,24)22-9-7-21(8-10-22)13-14-3-2-4-16(20)11-14/h2-6,11-12H,7-10,13H2,1H3/p+1.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium?
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium has a molecular weight of 399.90 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 4249955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).