(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

C18H28ClN3O3S — CID 119579874

IUPAC(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)CCN1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-14-13-20(11-9-19-14)18(22)16-7-5-8-17(12-16)25(23,24)21-10-4-3-6-15(21)2;/h5,7-8,12,14-15,19H,3-4,6,9-11,13H2,1-2H3;1H
InChIKeyLGJZODCTEDPAIC-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.11
Rot. Bonds3

About (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (PubChem CID 119579874) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
PubChem CID119579874
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)CCN1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-14-13-20(11-9-19-14)18(22)16-7-5-8-17(12-16)25(23,24)21-10-4-3-6-15(21)2;/h5,7-8,12,14-15,19H,3-4,6,9-11,13H2,1-2H3;1H
InChIKeyLGJZODCTEDPAIC-UHFFFAOYSA-N
XLogP2.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
[4-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330142
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
CID 40809123
(2R)-1-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119371631
N-(3-methylphenyl)-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576776
N-methyl-3-(3-methylpiperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119578603
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
N-(3-chlorophenyl)-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119580020
[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 109065536
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The IUPAC name of (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (CID 119579874) is (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The canonical SMILES for (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3C)c2)CCN1.Cl.
What is the InChIKey of (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The InChIKey is LGJZODCTEDPAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-14-13-20(11-9-19-14)18(22)16-7-5-8-17(12-16)25(23,24)21-10-4-3-6-15(21)2;/h5,7-8,12,14-15,19H,3-4,6,9-11,13H2,1-2H3;1H.
What are the key properties of (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
(3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is sourced from PubChem (CID 119579874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).