N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide

C17H21NO6S2 — CID 133219385

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H21NO6S2/c1-12(16-11-13(23-2)5-10-17(16)24-3)18-26(21,22)15-8-6-14(7-9-15)25(4,19)20/h5-12,18H,1-4H3
InChIKeyKLNZZYJOQHOKDM-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.15
Rot. Bonds7

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 133219385) has the molecular formula C17H21NO6S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID133219385
Molecular FormulaC17H21NO6S2
Molecular Weight399.49 g/mol
Exact Mass399.08
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H21NO6S2/c1-12(16-11-13(23-2)5-10-17(16)24-3)18-26(21,22)15-8-6-14(7-9-15)25(4,19)20/h5-12,18H,1-4H3
InChIKeyKLNZZYJOQHOKDM-UHFFFAOYSA-N
XLogP2.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22206237
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 9190439
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 51389866
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22206259
5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 133203803
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 55681769
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
5-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]sulfamoyl]-N-ethyl-2-methoxybenzamide
CID 100553276
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 24671593
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiophene-2-sulfonamide
CID 7028776

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide (CID 133219385) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide is COc1ccc(OC)c(C(C)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is KLNZZYJOQHOKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S2/c1-12(16-11-13(23-2)5-10-17(16)24-3)18-26(21,22)15-8-6-14(7-9-15)25(4,19)20/h5-12,18H,1-4H3.
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 133219385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).