2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

C18H22BrNO5S — CID 46902126

IUPAC2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCCN(Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C18H22BrNO5S/c1-5-20(26(21,22)17-9-7-6-8-14(17)19)12-13-10-15(23-2)18(25-4)16(11-13)24-3/h6-11H,5,12H2,1-4H3
InChIKeyFSFOKTWKTYGFGF-UHFFFAOYSA-N
MW444.35 g/mol
LogP3.69
Rot. Bonds8

About 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide

2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 46902126) has the molecular formula C18H22BrNO5S and a molecular weight of 444.35 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID46902126
Molecular FormulaC18H22BrNO5S
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCCN(Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C18H22BrNO5S/c1-5-20(26(21,22)17-9-7-6-8-14(17)19)12-13-10-15(23-2)18(25-4)16(11-13)24-3/h6-11H,5,12H2,1-4H3
InChIKeyFSFOKTWKTYGFGF-UHFFFAOYSA-N
XLogP3.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzene-1,4-disulfonic acid 1-(cyclohexyl-methyl-amide) 4-[cyclohexyl-(3,4,5-trimethoxy-benzyl)-amide]
CID 3150735
2-bromo-N-[(3,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 44602044
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 44602051
2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 44602053
1-(Phenylsulfonyl)-4-(2,3,4-trimethoxybenzyl)piperazine
CID 1122390
2,5-dibromo-N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 46902133
1-[(4-Fluorophenyl)sulfonyl]-4-(3,4,5-trimethoxybenzyl)piperazine
CID 654398
2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 9189499
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-3-phenylmethoxypropyl)benzenesulfonamide
CID 44601998
2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 44602055
2-bromo-N-cyclopentyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 53245341
2-bromo-N-but-3-enyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 16060221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide (CID 46902126) is 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is CCN(Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is FSFOKTWKTYGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5S/c1-5-20(26(21,22)17-9-7-6-8-14(17)19)12-13-10-15(23-2)18(25-4)16(11-13)24-3/h6-11H,5,12H2,1-4H3.
What are the key properties of 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide?
2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 444.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 46902126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).