1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide

C16H17BrN2O3S3 — CID 24627635

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide
SMILESCSc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C16H17BrN2O3S3/c1-23-12-6-4-11(5-7-12)18-16(20)13-3-2-10-19(13)25(21,22)15-9-8-14(17)24-15/h4-9,13H,2-3,10H2,1H3,(H,18,20)
InChIKeyYNGSSGANBTXDEQ-UHFFFAOYSA-N
MW461.43 g/mol
LogP4.02
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide (PubChem CID 24627635) has the molecular formula C16H17BrN2O3S3 and a molecular weight of 461.43 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide
PubChem CID24627635
Molecular FormulaC16H17BrN2O3S3
Molecular Weight461.43 g/mol
Exact Mass459.96
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide
SMILESCSc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C16H17BrN2O3S3/c1-23-12-6-4-11(5-7-12)18-16(20)13-3-2-10-19(13)25(21,22)15-9-8-14(17)24-15/h4-9,13H,2-3,10H2,1H3,(H,18,20)
InChIKeyYNGSSGANBTXDEQ-UHFFFAOYSA-N
XLogP4.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(5-bromothiophen-2-yl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 32836178
1-(5-bromothiophen-2-yl)sulfonyl-N-(1H-indazol-6-yl)piperidine-2-carboxamide
CID 166188077
1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 4522839
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284
1-(5-bromothiophen-2-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24627526
N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
N-(4-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 3640172
1-(5-bromothiophen-2-yl)sulfonyl-N'-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 24665031

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide (CID 24627635) is 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide is CSc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is YNGSSGANBTXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S3/c1-23-12-6-4-11(5-7-12)18-16(20)13-3-2-10-19(13)25(21,22)15-9-8-14(17)24-15/h4-9,13H,2-3,10H2,1H3,(H,18,20).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 461.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-(4-methylsulfanylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24627635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).