(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone

C14H19ClN2O3S — CID 71877222

IUPAC(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19ClN2O3S/c1-10-9-16(2)6-7-17(10)14(18)11-4-5-12(15)13(8-11)21(3,19)20/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyWKESLPJCPOICCU-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.52
Rot. Bonds2

About (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone

(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone (PubChem CID 71877222) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
PubChem CID71877222
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C)CCN1C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19ClN2O3S/c1-10-9-16(2)6-7-17(10)14(18)11-4-5-12(15)13(8-11)21(3,19)20/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyWKESLPJCPOICCU-UHFFFAOYSA-N
XLogP1.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2,4-dimethylpiperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 97094162
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669
5-(2,4-dimethylpiperazine-1-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 71877292
(3-aminophenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103814619
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
(2,4-dimethylpiperazin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 113233774
2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
CID 64603749
2-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60637659
(4-chloro-3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 26583462
2-chloro-5-(2,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 65387685
1-(4-chloro-3-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 31307506

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone (CID 71877222) is (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone is CC1CN(C)CCN1C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is WKESLPJCPOICCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-10-9-16(2)6-7-17(10)14(18)11-4-5-12(15)13(8-11)21(3,19)20/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 330.84 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 71877222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).