N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide

C32H35N2O4S+ — CID 147165042

IUPACN,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccccc1CCOc1ccc(CC(=O)CCc2ccc[n+](C)c2)cc1
InChIInChI=1S/C32H35N2O4S/c1-33(2)39(36,37)32-13-7-6-12-31(32)30-11-5-4-10-27(30)20-22-38-29-18-15-25(16-19-29)23-28(35)17-14-26-9-8-21-34(3)24-26/h4-13,15-16,18-19,21,24H,14,17,20,22-23H2,1-3H3/q+1
InChIKeyBWPGWECADBPABG-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.79
Rot. Bonds12

About N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide

N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide (PubChem CID 147165042) has the molecular formula C32H35N2O4S+ and a molecular weight of 543.71 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide
PubChem CID147165042
Molecular FormulaC32H35N2O4S+
Molecular Weight543.71 g/mol
Exact Mass543.23
IUPAC NameN,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccccc1CCOc1ccc(CC(=O)CCc2ccc[n+](C)c2)cc1
InChIInChI=1S/C32H35N2O4S/c1-33(2)39(36,37)32-13-7-6-12-31(32)30-11-5-4-10-27(30)20-22-38-29-18-15-25(16-19-29)23-28(35)17-14-26-9-8-21-34(3)24-26/h4-13,15-16,18-19,21,24H,14,17,20,22-23H2,1-3H3/q+1
InChIKeyBWPGWECADBPABG-UHFFFAOYSA-N
XLogP4.79
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 153219617
1-[4-[2-(2-phenylphenyl)ethoxy]phenyl]-4-pyridin-4-ylbutan-2-one
CID 158757957
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
4-(1-methylpyridin-1-ium-3-yl)butan-2-one
CID 59745061
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 26060329
1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-one;hydrochloride
CID 3079549
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(4-ethylphenoxy)acetate
CID 39415083
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
4-(difluoromethoxy)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 26060041
N-[2-(dimethylsulfamoyl)phenyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55985605
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide (CID 147165042) is N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1-c1ccccc1CCOc1ccc(CC(=O)CCc2ccc[n+](C)c2)cc1.
What is the InChIKey of N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide?
The InChIKey is BWPGWECADBPABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N2O4S/c1-33(2)39(36,37)32-13-7-6-12-31(32)30-11-5-4-10-27(30)20-22-38-29-18-15-25(16-19-29)23-28(35)17-14-26-9-8-21-34(3)24-26/h4-13,15-16,18-19,21,24H,14,17,20,22-23H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide?
N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide has a molecular weight of 543.71 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 147165042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).