(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

C20H32ClN3O3S — CID 120572727

IUPAC(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCNC(C)C3C)cc2)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-14-11-15(2)13-22(12-14)27(25,26)19-7-5-18(6-8-19)20(24)23-10-9-21-16(3)17(23)4;/h5-8,14-17,21H,9-13H2,1-4H3;1H
InChIKeyPKYQXBMERXDFOR-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.60
Rot. Bonds3

About (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (PubChem CID 120572727) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
PubChem CID120572727
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCNC(C)C3C)cc2)C1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-14-11-15(2)13-22(12-14)27(25,26)19-7-5-18(6-8-19)20(24)23-10-9-21-16(3)17(23)4;/h5-8,14-17,21H,9-13H2,1-4H3;1H
InChIKeyPKYQXBMERXDFOR-UHFFFAOYSA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 120570067
(2,3-dimethylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 120570068
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 120569814
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
N-[4-(2,3-dimethylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 120571735
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-methylpiperidin-3-yl)benzamide
CID 120577350
[2-(aminomethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119469447
4-(2,3-dimethylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120572157
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
(2,3-dimethylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 120571312
[4-(difluoromethylsulfonylmethyl)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572482

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (CID 120572727) is (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCNC(C)C3C)cc2)C1.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The InChIKey is PKYQXBMERXDFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-14-11-15(2)13-22(12-14)27(25,26)19-7-5-18(6-8-19)20(24)23-10-9-21-16(3)17(23)4;/h5-8,14-17,21H,9-13H2,1-4H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is sourced from PubChem (CID 120572727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).