(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone

C13H18ClN3O3S — CID 81230618

IUPAC(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cnccc2Cl)CC1
InChIInChI=1S/C13H18ClN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-10-15-4-3-12(11)14/h3-4,10H,2,5-9H2,1H3
InChIKeyONBFEXHUMADWKJ-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.23
Rot. Bonds4

About (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone

(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone (PubChem CID 81230618) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.82 g/mol. Its IUPAC name is (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
PubChem CID81230618
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.82 g/mol
Exact Mass331.08
IUPAC Name(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cnccc2Cl)CC1
InChIInChI=1S/C13H18ClN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-10-15-4-3-12(11)14/h3-4,10H,2,5-9H2,1H3
InChIKeyONBFEXHUMADWKJ-UHFFFAOYSA-N
XLogP1.23
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 115646331
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
2-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 114036479
(5-chlorothiophen-2-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804822
(4-chloro-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81232947
[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 81225735
(5-hydroxy-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 63860083
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 103754452
(4-chloro-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 81226182
(4-chloro-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225158
(2,3-dichlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 47070210

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone (CID 81230618) is (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone is CCCS(=O)(=O)N1CCN(C(=O)c2cnccc2Cl)CC1.
What is the InChIKey of (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ONBFEXHUMADWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-10-15-4-3-12(11)14/h3-4,10H,2,5-9H2,1H3.
What are the key properties of (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
(4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone has a molecular weight of 331.82 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 81230618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).