1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide

C18H21BrN2O5S2 — CID 24627371

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(OCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C18H21BrN2O5S2/c1-25-13-4-6-14(7-5-13)26-12-10-20-18(22)15-3-2-11-21(15)28(23,24)17-9-8-16(19)27-17/h4-9,15H,2-3,10-12H2,1H3,(H,20,22)
InChIKeyGTTIWFAZTIFMNU-UHFFFAOYSA-N
MW489.41 g/mol
LogP2.87
Rot. Bonds8

About 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide (PubChem CID 24627371) has the molecular formula C18H21BrN2O5S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
PubChem CID24627371
Molecular FormulaC18H21BrN2O5S2
Molecular Weight489.41 g/mol
Exact Mass488.01
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(OCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C18H21BrN2O5S2/c1-25-13-4-6-14(7-5-13)26-12-10-20-18(22)15-3-2-11-21(15)28(23,24)17-9-8-16(19)27-17/h4-9,15H,2-3,10-12H2,1H3,(H,20,22)
InChIKeyGTTIWFAZTIFMNU-UHFFFAOYSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(5-bromothiophen-2-yl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 32836178
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 24663293
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5295983
1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 4522839
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
1-naphthalen-2-ylsulfonyl-N-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 3497150
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 24627635
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(5-bromothiophen-2-yl)sulfonyl-N'-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 24665031
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-ethoxyethyl)piperidine-4-carboxamide
CID 78903052

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide (CID 24627371) is 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide is COc1ccc(OCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is GTTIWFAZTIFMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5S2/c1-25-13-4-6-14(7-5-13)26-12-10-20-18(22)15-3-2-11-21(15)28(23,24)17-9-8-16(19)27-17/h4-9,15H,2-3,10-12H2,1H3,(H,20,22).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 489.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24627371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).