4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide

C27H33N2O3S+ — CID 11786536

IUPAC4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(-c3cccc(C[N+]4(C)CCCCC4)c3)c2)cc1
InChIInChI=1S/C27H33N2O3S/c1-29(16-4-3-5-17-29)21-23-9-7-11-25(19-23)24-10-6-8-22(18-24)20-28-33(30,31)27-14-12-26(32-2)13-15-27/h6-15,18-19,28H,3-5,16-17,20-21H2,1-2H3/q+1
InChIKeyAKHKIZXMILCFEZ-UHFFFAOYSA-N
MW465.64 g/mol
LogP4.97
Rot. Bonds8

About 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide

4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 11786536) has the molecular formula C27H33N2O3S+ and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID11786536
Molecular FormulaC27H33N2O3S+
Molecular Weight465.64 g/mol
Exact Mass465.22
IUPAC Name4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(-c3cccc(C[N+]4(C)CCCCC4)c3)c2)cc1
InChIInChI=1S/C27H33N2O3S/c1-29(16-4-3-5-17-29)21-23-9-7-11-25(19-23)24-10-6-8-22(18-24)20-28-33(30,31)27-14-12-26(32-2)13-15-27/h6-15,18-19,28H,3-5,16-17,20-21H2,1-2H3/q+1
InChIKeyAKHKIZXMILCFEZ-UHFFFAOYSA-N
XLogP4.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-methoxybenzenesulfonamide
CID 741351
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
CID 25030251
N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
3-N-[(6-methoxynaphthalen-2-yl)methyl]benzene-1,3-disulfonamide
CID 31109957
3-chloro-N-[(6-methoxynaphthalen-2-yl)methyl]benzenesulfonamide
CID 46696278
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
4-methoxy-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzenesulfonamide
CID 4046987
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
N-[(4-methoxyphenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332057
N-[[3-(4-methoxyphenyl)phenyl]methyl]thiohydroxylamine
CID 90720567

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide (CID 11786536) is 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cccc(-c3cccc(C[N+]4(C)CCCCC4)c3)c2)cc1.
What is the InChIKey of 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is AKHKIZXMILCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O3S/c1-29(16-4-3-5-17-29)21-23-9-7-11-25(19-23)24-10-6-8-22(18-24)20-28-33(30,31)27-14-12-26(32-2)13-15-27/h6-15,18-19,28H,3-5,16-17,20-21H2,1-2H3/q+1.
What are the key properties of 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide?
4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 465.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[3-[3-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11786536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).