(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate

C11H11BrNO3S- — CID 9484334

IUPAC(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C11H12BrNO3S/c1-7(11(15)16)17-6-10(14)13-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-/m0/s1
InChIKeyCBJPEGRDIKVMIO-ZETCQYMHSA-M
MW317.18 g/mol
LogP1.26
Rot. Bonds5

About (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate

(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 9484334) has the molecular formula C11H11BrNO3S- and a molecular weight of 317.18 g/mol. Its IUPAC name is (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID9484334
Molecular FormulaC11H11BrNO3S-
Molecular Weight317.18 g/mol
Exact Mass315.96
IUPAC Name(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C11H12BrNO3S/c1-7(11(15)16)17-6-10(14)13-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-/m0/s1
InChIKeyCBJPEGRDIKVMIO-ZETCQYMHSA-M
XLogP1.26
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353894
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 2650282
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4969700
2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
CID 873458
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
N-(4-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)acetamide
CID 3359591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate (CID 9484334) is (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate is C[C@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is CBJPEGRDIKVMIO-ZETCQYMHSA-M. The full InChI is InChI=1S/C11H12BrNO3S/c1-7(11(15)16)17-6-10(14)13-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 317.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 9484334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).