(3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

C18H25ClFN3O3S — CID 53194200

IUPAC(3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H25ClFN3O3S/c1-3-18(6-7-23(13-18)27(2,25)26)22-10-8-21(9-11-22)17(24)14-4-5-16(20)15(19)12-14/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyORBUIWKZFHKFJQ-UHFFFAOYSA-N
MW417.93 g/mol
LogP2.05
Rot. Bonds4

About (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (PubChem CID 53194200) has the molecular formula C18H25ClFN3O3S and a molecular weight of 417.93 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
PubChem CID53194200
Molecular FormulaC18H25ClFN3O3S
Molecular Weight417.93 g/mol
Exact Mass417.13
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C18H25ClFN3O3S/c1-3-18(6-7-23(13-18)27(2,25)26)22-10-8-21(9-11-22)17(24)14-4-5-16(20)15(19)12-14/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyORBUIWKZFHKFJQ-UHFFFAOYSA-N
XLogP2.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Chlorobenzoyl)-4-(2-fluorobenzoyl)piperazine
CID 660542
(4-Fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 648451
1-(3-Chlorobenzoyl)-4-(2-fluorobenzyl)piperazine
CID 717254
4-(2-chlorobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 849903
1-(4-Chlorobenzoyl)-4-(2-phenylethenesulfonyl)piperazine
CID 16229738
1-(3-chloro-4-fluorobenzoyl)-N-cyclopropylsulfonyl-3-methylpiperidine-3-carboxamide
CID 49795679
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
3-chloro-N-[1-(2-fluorobenzyl)piperidin-3-yl]-N-methylbenzamide
CID 23723677
8-(2-Chloro-5-fluorobenzoyl)-4-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one 1,1-dioxide
CID 91911610
1-(2-Fluorobenzoyl)-4-(methylsulfonyl)piperazine
CID 717175
(3-Chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 717284
3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)benzamide
CID 16013228

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (CID 53194200) is (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is CCC1(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is ORBUIWKZFHKFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3O3S/c1-3-18(6-7-23(13-18)27(2,25)26)22-10-8-21(9-11-22)17(24)14-4-5-16(20)15(19)12-14/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 417.93 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53194200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).