1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

C12H16BrNO4S2 — CID 83076142

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-3-12(11(15)16)5-4-6-14(12)20(17,18)9-7-8(2)10(13)19-9/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOOPOQTQQAHWZIW-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.84
Rot. Bonds4

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83076142) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83076142
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C12H16BrNO4S2/c1-3-12(11(15)16)5-4-6-14(12)20(17,18)9-7-8(2)10(13)19-9/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyOOPOQTQQAHWZIW-UHFFFAOYSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-ethylpiperidine-4-carboxylic acid
CID 79997730
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,3-dimethylpiperidine
CID 79996215
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-one
CID 79995047
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (CID 83076142) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is OOPOQTQQAHWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-3-12(11(15)16)5-4-6-14(12)20(17,18)9-7-8(2)10(13)19-9/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83076142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).