N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide

C24H27NO5S — CID 102598830

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN(CC(O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H27NO5S/c1-18-9-12-21(13-10-18)31(27,28)25(17-22(26)20-7-5-4-6-8-20)16-19-11-14-23(29-2)24(15-19)30-3/h4-15,22,26H,16-17H2,1-3H3
InChIKeyGFIBIHTYYPJQMU-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.94
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide (PubChem CID 102598830) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
PubChem CID102598830
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(CN(CC(O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H27NO5S/c1-18-9-12-21(13-10-18)31(27,28)25(17-22(26)20-7-5-4-6-8-20)16-19-11-14-23(29-2)24(15-19)30-3/h4-15,22,26H,16-17H2,1-3H3
InChIKeyGFIBIHTYYPJQMU-UHFFFAOYSA-N
XLogP3.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 102047940
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 10983024
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 46778138
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 42698342
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide (CID 102598830) is N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide is COc1ccc(CN(CC(O)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide?
The InChIKey is GFIBIHTYYPJQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-18-9-12-21(13-10-18)31(27,28)25(17-22(26)20-7-5-4-6-8-20)16-19-11-14-23(29-2)24(15-19)30-3/h4-15,22,26H,16-17H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 102598830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).