5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide

C22H22BrNO6S — CID 5123643

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C22H22BrNO6S/c1-28-17-5-9-20(29-2)15(13-17)11-12-24-22(25)21-10-6-18(30-21)14-31(26,27)19-7-3-16(23)4-8-19/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKeyBLDNWKQCYOHIBA-UHFFFAOYSA-N
MW508.39 g/mol
LogP4.01
Rot. Bonds9

About 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide

5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 5123643) has the molecular formula C22H22BrNO6S and a molecular weight of 508.39 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
PubChem CID5123643
Molecular FormulaC22H22BrNO6S
Molecular Weight508.39 g/mol
Exact Mass507.04
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
SMILESCOc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C22H22BrNO6S/c1-28-17-5-9-20(29-2)15(13-17)11-12-24-22(25)21-10-6-18(30-21)14-31(26,27)19-7-3-16(23)4-8-19/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKeyBLDNWKQCYOHIBA-UHFFFAOYSA-N
XLogP4.01
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-bromophenyl)sulfonylmethyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 3593665
5-[(4-chlorophenyl)sulfonylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 4104667
N-[2-(2,5-dimethoxyphenyl)ethyl]-5-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]furan-2-carboxamide
CID 21046909
N-[2-(2,5-dimethoxyphenyl)ethyl]-5-[(2-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554556
N-[(2-methoxyphenyl)methyl]-5-[(4-methylphenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859588
N-benzyl-5-[(4-bromophenyl)sulfonylmethyl]furan-2-carboxamide
CID 20859597
5-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 21046025
5-bromo-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 110795187
4-(aminomethyl)-N-[2-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 119279771
N-[2-(5-bromo-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 110788022
N-[(4-methoxyphenyl)methyl]-5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-carboxamide
CID 5068893
5-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]furan-2-carboxylic acid
CID 120687787

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide (CID 5123643) is 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide is COc1ccc(OC)c(CCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)c1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide?
The InChIKey is BLDNWKQCYOHIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO6S/c1-28-17-5-9-20(29-2)15(13-17)11-12-24-22(25)21-10-6-18(30-21)14-31(26,27)19-7-3-16(23)4-8-19/h3-10,13H,11-12,14H2,1-2H3,(H,24,25).
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide?
5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 508.39 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-N-[2-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 5123643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).