(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine

C15H16BrNO2S2 — CID 94080774

IUPAC(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
SMILESCc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C15H16BrNO2S2/c1-11-4-2-5-12(10-11)13-6-3-9-17(13)21(18,19)15-8-7-14(16)20-15/h2,4-5,7-8,10,13H,3,6,9H2,1H3/t13-/m0/s1
InChIKeyIHXNDMYWMFVCQB-ZDUSSCGKSA-N
MW386.34 g/mol
LogP4.34
Rot. Bonds3

About (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine

(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine (PubChem CID 94080774) has the molecular formula C15H16BrNO2S2 and a molecular weight of 386.34 g/mol. Its IUPAC name is (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
PubChem CID94080774
Molecular FormulaC15H16BrNO2S2
Molecular Weight386.34 g/mol
Exact Mass384.98
IUPAC Name(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
SMILESCc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C15H16BrNO2S2/c1-11-4-2-5-12(10-11)13-6-3-9-17(13)21(18,19)15-8-7-14(16)20-15/h2,4-5,7-8,10,13H,3,6,9H2,1H3/t13-/m0/s1
InChIKeyIHXNDMYWMFVCQB-ZDUSSCGKSA-N
XLogP4.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine
CID 63422446
(2R)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51855580
1-(5-chlorothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 50746966
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
4-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 46366420
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 95116698
5-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206215
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95116742
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine?
The IUPAC name of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine (CID 94080774) is (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine?
The canonical SMILES for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine is Cc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1.
What is the InChIKey of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine?
The InChIKey is IHXNDMYWMFVCQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16BrNO2S2/c1-11-4-2-5-12(10-11)13-6-3-9-17(13)21(18,19)15-8-7-14(16)20-15/h2,4-5,7-8,10,13H,3,6,9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine?
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine has a molecular weight of 386.34 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine is sourced from PubChem (CID 94080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).