2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide

C21H25BrN2O5S — CID 55897331

IUPAC2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1OCCN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C21H25BrN2O5S/c1-23(13-14-29-20-8-4-3-7-19(20)28-2)21(25)17-15-16(9-10-18(17)22)30(26,27)24-11-5-6-12-24/h3-4,7-10,15H,5-6,11-14H2,1-2H3
InChIKeySZEQWFPKQGFLBH-UHFFFAOYSA-N
MW497.41 g/mol
LogP3.39
Rot. Bonds8

About 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55897331) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55897331
Molecular FormulaC21H25BrN2O5S
Molecular Weight497.41 g/mol
Exact Mass496.07
IUPAC Name2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1OCCN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C21H25BrN2O5S/c1-23(13-14-29-20-8-4-3-7-19(20)28-2)21(25)17-15-16(9-10-18(17)22)30(26,27)24-11-5-6-12-24/h3-4,7-10,15H,5-6,11-14H2,1-2H3
InChIKeySZEQWFPKQGFLBH-UHFFFAOYSA-N
XLogP3.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 31285060
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
CID 24551180
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26960301
1-(4-fluorophenyl)sulfonyl-N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-3-carboxamide
CID 55897208
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
CID 24817034
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(2-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 55947799
2-bromo-N-methyl-N-(4-methylpentan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43067406
5-(azepan-1-ylsulfonyl)-2-methoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 134005830
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18120203
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzamide
CID 18109821
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55897331) is 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide is COc1ccccc1OCCN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SZEQWFPKQGFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c1-23(13-14-29-20-8-4-3-7-19(20)28-2)21(25)17-15-16(9-10-18(17)22)30(26,27)24-11-5-6-12-24/h3-4,7-10,15H,5-6,11-14H2,1-2H3.
What are the key properties of 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 497.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55897331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).