[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone

C19H22N2O3S — CID 124620529

IUPAC[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CCN1
InChIInChI=1S/C19H22N2O3S/c1-15-13-21(11-10-20-15)19(22)17-7-5-6-16(12-17)14-25(23,24)18-8-3-2-4-9-18/h2-9,12,15,20H,10-11,13-14H2,1H3/t15-/m1/s1
InChIKeyWXBAEAOBIYFMJZ-OAHLLOKOSA-N
MW358.46 g/mol
LogP2.09
Rot. Bonds4

About [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone

[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 124620529) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID124620529
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CCN1
InChIInChI=1S/C19H22N2O3S/c1-15-13-21(11-10-20-15)19(22)17-7-5-6-16(12-17)14-25(23,24)18-8-3-2-4-9-18/h2-9,12,15,20H,10-11,13-14H2,1H3/t15-/m1/s1
InChIKeyWXBAEAOBIYFMJZ-OAHLLOKOSA-N
XLogP2.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576498
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 119577414
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119577413
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119416326
N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119578603
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
CID 125169525

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone (CID 124620529) is [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)CCN1.
What is the InChIKey of [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is WXBAEAOBIYFMJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15-13-21(11-10-20-15)19(22)17-7-5-6-16(12-17)14-25(23,24)18-8-3-2-4-9-18/h2-9,12,15,20H,10-11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone?
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 358.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124620529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).