[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

C23H25ClFN3O4S — CID 55880293

IUPAC[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)cc1F
InChIInChI=1S/C23H25ClFN3O4S/c1-16-4-5-17(14-21(16)25)22(29)26-10-12-27(13-11-26)23(30)19-15-18(6-7-20(19)24)33(31,32)28-8-2-3-9-28/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyDQBUDTDIQRKUEN-UHFFFAOYSA-N
MW493.99 g/mol
LogP3.17
Rot. Bonds4

About [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone

[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 55880293) has the molecular formula C23H25ClFN3O4S and a molecular weight of 493.99 g/mol. Its IUPAC name is [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID55880293
Molecular FormulaC23H25ClFN3O4S
Molecular Weight493.99 g/mol
Exact Mass493.12
IUPAC Name[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)cc1F
InChIInChI=1S/C23H25ClFN3O4S/c1-16-4-5-17(14-21(16)25)22(29)26-10-12-27(13-11-26)23(30)19-15-18(6-7-20(19)24)33(31,32)28-8-2-3-9-28/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyDQBUDTDIQRKUEN-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone with MolForge

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Related Compounds

(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28590852
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 78802539
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (CID 55880293) is [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)CC2)cc1F.
What is the InChIKey of [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is DQBUDTDIQRKUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4S/c1-16-4-5-17(14-21(16)25)22(29)26-10-12-27(13-11-26)23(30)19-15-18(6-7-20(19)24)33(31,32)28-8-2-3-9-28/h4-7,14-15H,2-3,8-13H2,1H3.
What are the key properties of [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 493.99 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 55880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).