1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

C14H18BrNO4S — CID 83057892

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO4S/c1-3-14(13(17)18)7-4-8-16(14)21(19,20)12-9-11(15)6-5-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNGSZQZSCBGPFLG-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.78
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83057892) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83057892
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO4S/c1-3-14(13(17)18)7-4-8-16(14)21(19,20)12-9-11(15)6-5-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyNGSZQZSCBGPFLG-UHFFFAOYSA-N
XLogP2.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83076142
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83058888
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(5-bromo-2-methylphenyl)sulfonylcyclobutane-1-carboxylic acid
CID 116855387
2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433224
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (CID 83057892) is 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is NGSZQZSCBGPFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-3-14(13(17)18)7-4-8-16(14)21(19,20)12-9-11(15)6-5-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 376.27 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83057892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).