[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone

C23H25ClFN3O4S — CID 55724411

IUPAC[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C23H25ClFN3O4S/c24-18-8-9-21(25)20(15-18)23(30)27-13-11-26(12-14-27)22(29)17-5-4-10-28(16-17)33(31,32)19-6-2-1-3-7-19/h1-3,6-9,15,17H,4-5,10-14,16H2
InChIKeyYIYUPCRWLJQBQM-UHFFFAOYSA-N
MW493.99 g/mol
LogP2.86
Rot. Bonds4

About [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone

[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone (PubChem CID 55724411) has the molecular formula C23H25ClFN3O4S and a molecular weight of 493.99 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone
PubChem CID55724411
Molecular FormulaC23H25ClFN3O4S
Molecular Weight493.99 g/mol
Exact Mass493.12
IUPAC Name[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C23H25ClFN3O4S/c24-18-8-9-21(25)20(15-18)23(30)27-13-11-26(12-14-27)22(29)17-5-4-10-28(16-17)33(31,32)19-6-2-1-3-7-19/h1-3,6-9,15,17H,4-5,10-14,16H2
InChIKeyYIYUPCRWLJQBQM-UHFFFAOYSA-N
XLogP2.86
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 2967478
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761
[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 2234205
1-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)piperidine-3-carboxamide
CID 16862444
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone (CID 55724411) is [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone is O=C(c1cc(Cl)ccc1F)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is YIYUPCRWLJQBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4S/c24-18-8-9-21(25)20(15-18)23(30)27-13-11-26(12-14-27)22(29)17-5-4-10-28(16-17)33(31,32)19-6-2-1-3-7-19/h1-3,6-9,15,17H,4-5,10-14,16H2.
What are the key properties of [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone?
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 493.99 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55724411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).