4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid

C17H16ClFN2O4S — CID 3262769

IUPAC4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H16ClFN2O4S/c18-15-6-1-12(17(22)23)11-16(15)26(24,25)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2,(H,22,23)
InChIKeyDEVBMUHGZGUTTC-UHFFFAOYSA-N
MW398.84 g/mol
LogP2.69
Rot. Bonds4

About 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid

4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 3262769) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID3262769
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H16ClFN2O4S/c18-15-6-1-12(17(22)23)11-16(15)26(24,25)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2,(H,22,23)
InChIKeyDEVBMUHGZGUTTC-UHFFFAOYSA-N
XLogP2.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propylbenzamide
CID 27256223
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
N-butan-2-yl-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 55334658
2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9081742
N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 166347596
[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44663559
1-(2,4-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2280565
3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one
CID 166346424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 4966154
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid (CID 3262769) is 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is DEVBMUHGZGUTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c18-15-6-1-12(17(22)23)11-16(15)26(24,25)21-9-7-20(8-10-21)14-4-2-13(19)3-5-14/h1-6,11H,7-10H2,(H,22,23).
What are the key properties of 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid?
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 398.84 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 3262769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).