[4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone

C25H33N2O4S+ — CID 121481869

IUPAC[4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[N+]1(C2CCNCC2)CCC(C)CC1
InChIInChI=1S/C25H33N2O4S/c1-19-12-16-27(17-13-19,22-10-14-26-15-11-22)32(29,30)24-18-21(8-9-23(24)31-2)25(28)20-6-4-3-5-7-20/h3-9,18-19,22,26H,10-17H2,1-2H3/q+1
InChIKeyYVOIYRGEPMYLOQ-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.61
Rot. Bonds6

About [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone

[4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone (PubChem CID 121481869) has the molecular formula C25H33N2O4S+ and a molecular weight of 457.62 g/mol. Its IUPAC name is [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone
PubChem CID121481869
Molecular FormulaC25H33N2O4S+
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name[4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[N+]1(C2CCNCC2)CCC(C)CC1
InChIInChI=1S/C25H33N2O4S/c1-19-12-16-27(17-13-19,22-10-14-26-15-11-22)32(29,30)24-18-21(8-9-23(24)31-2)25(28)20-6-4-3-5-7-20/h3-9,18-19,22,26H,10-17H2,1-2H3/q+1
InChIKeyYVOIYRGEPMYLOQ-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
CID 18779398
5-benzoyl-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 15922038
3-(cyclopropylsulfamoyl)-4-methoxy-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119824864
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
3-(dimethylsulfamoyl)-4-methoxy-N-(4-methylcyclohexyl)benzamide
CID 26877374
4-methoxy-N-(4-methylcyclohexyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46799189
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
cis-(1R,3S)-3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677585
3-(cyclopentylsulfamoyl)-4-methoxy-N-(4-methylcyclohexyl)benzamide
CID 2579929
(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
CID 69248812
2-methoxy-N-methyl-5-(2-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119472443
2-methoxy-N-piperidin-4-ylbenzenesulfonamide
CID 43603348

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone?
The IUPAC name of [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone (CID 121481869) is [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone.
What is the SMILES notation for [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone?
The canonical SMILES for [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone is COc1ccc(C(=O)c2ccccc2)cc1S(=O)(=O)[N+]1(C2CCNCC2)CCC(C)CC1.
What is the InChIKey of [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone?
The InChIKey is YVOIYRGEPMYLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O4S/c1-19-12-16-27(17-13-19,22-10-14-26-15-11-22)32(29,30)24-18-21(8-9-23(24)31-2)25(28)20-6-4-3-5-7-20/h3-9,18-19,22,26H,10-17H2,1-2H3/q+1.
What are the key properties of [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone?
[4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone has a molecular weight of 457.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(4-methyl-1-piperidin-4-ylpiperidin-1-ium-1-yl)sulfonylphenyl]-phenylmethanone is sourced from PubChem (CID 121481869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).