(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone

C19H22N2O3S — CID 119472214

IUPAC(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H22N2O3S/c1-15-13-20-11-12-21(15)19(22)17-7-9-18(10-8-17)25(23,24)14-16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3
InChIKeyJOPQWHIRWHNKLT-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.09
Rot. Bonds4

About (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone

(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone (PubChem CID 119472214) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone
PubChem CID119472214
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H22N2O3S/c1-15-13-20-11-12-21(15)19(22)17-7-9-18(10-8-17)25(23,24)14-16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3
InChIKeyJOPQWHIRWHNKLT-UHFFFAOYSA-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

(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
(4-ethylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705638
(4-cyclopentylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119471707
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(4-cyclopentylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471706
4-(2-methylpiperazine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
CID 119472055
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
N,N-bis(2-methoxyethyl)-4-(2-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119471610

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone (CID 119472214) is (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone?
The InChIKey is JOPQWHIRWHNKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15-13-20-11-12-21(15)19(22)17-7-9-18(10-8-17)25(23,24)14-16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3.
What are the key properties of (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone?
(4-benzylsulfonylphenyl)-(2-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 (4-benzylsulfonylphenyl)-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119472214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).