[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone

C19H22N2O3S — CID 125169525

IUPAC[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CCN1
InChIInChI=1S/C19H22N2O3S/c1-14-13-21(11-10-20-14)19(22)17-5-3-4-16(12-17)15-6-8-18(9-7-15)25(2,23)24/h3-9,12,14,20H,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyQAUOLWWMLXPKHW-AWEZNQCLSA-N
MW358.46 g/mol
LogP2.19
Rot. Bonds3

About [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone

[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone (PubChem CID 125169525) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
PubChem CID125169525
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CCN1
InChIInChI=1S/C19H22N2O3S/c1-14-13-21(11-10-20-14)19(22)17-5-3-4-16(12-17)15-6-8-18(9-7-15)25(2,23)24/h3-9,12,14,20H,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyQAUOLWWMLXPKHW-AWEZNQCLSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-[3-[(3R)-3-methylpiperazine-1-carbonyl]phenyl]phenyl]methanone
CID 126425652
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119578603
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
methyl 3-[(3S)-3-methylpiperazine-1-carbonyl]benzoate
CID 176515178
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591085
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 119577414
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119577413
(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119579874
3,4-difluoro-N-[3-(3-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 119579238

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone?
The IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone (CID 125169525) is [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone is C[C@H]1CN(C(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CCN1.
What is the InChIKey of [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone?
The InChIKey is QAUOLWWMLXPKHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14-13-21(11-10-20-14)19(22)17-5-3-4-16(12-17)15-6-8-18(9-7-15)25(2,23)24/h3-9,12,14,20H,10-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone?
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone has a molecular weight of 358.46 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone is sourced from PubChem (CID 125169525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).