(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride

C21H23Cl2FN3O3S- — CID 53350574

IUPAC(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C21H23ClFN3O3S.ClH/c22-19-8-3-16(15-20(19)30(28,29)26-9-1-2-10-26)21(27)25-13-11-24(12-14-25)18-6-4-17(23)5-7-18;/h3-8,15H,1-2,9-14H2;1H/p-1
InChIKeyOVLOXLGKPSIXJP-UHFFFAOYSA-M
MW487.40 g/mol
LogP0.23
Rot. Bonds4

About (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride

(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride (PubChem CID 53350574) has the molecular formula C21H23Cl2FN3O3S- and a molecular weight of 487.40 g/mol. Its IUPAC name is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride.

Molecular Properties

Compound Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
PubChem CID53350574
Molecular FormulaC21H23Cl2FN3O3S-
Molecular Weight487.40 g/mol
Exact Mass486.08
IUPAC Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1.[Cl-]
InChIInChI=1S/C21H23ClFN3O3S.ClH/c22-19-8-3-16(15-20(19)30(28,29)26-9-1-2-10-26)21(27)25-13-11-24(12-14-25)18-6-4-17(23)5-7-18;/h3-8,15H,1-2,9-14H2;1H/p-1
InChIKeyOVLOXLGKPSIXJP-UHFFFAOYSA-M
XLogP0.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9081742
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44663559
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 4173516
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
(4-chloro-3-methylsulfonylphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777646

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride?
The IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride (CID 53350574) is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride.
What is the SMILES notation for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride?
The canonical SMILES for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccc(F)cc2)CC1.[Cl-].
What is the InChIKey of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride?
The InChIKey is OVLOXLGKPSIXJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23ClFN3O3S.ClH/c22-19-8-3-16(15-20(19)30(28,29)26-9-1-2-10-26)21(27)25-13-11-24(12-14-25)18-6-4-17(23)5-7-18;/h3-8,15H,1-2,9-14H2;1H/p-1.
What are the key properties of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride?
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride has a molecular weight of 487.40 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride is sourced from PubChem (CID 53350574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).