(2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide

C17H19BrN2O3S — CID 125462744

IUPAC(2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(=O)NCCc1ccccc1Br)N1C(=O)C=CC1=O
InChIInChI=1S/C17H19BrN2O3S/c1-24-11-9-14(20-15(21)6-7-16(20)22)17(23)19-10-8-12-4-2-3-5-13(12)18/h2-7,14H,8-11H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyQWCWASGQXRIUST-AWEZNQCLSA-N
MW411.32 g/mol
LogP2.15
Rot. Bonds8

About (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide

(2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide (PubChem CID 125462744) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide
PubChem CID125462744
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name(2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(=O)NCCc1ccccc1Br)N1C(=O)C=CC1=O
InChIInChI=1S/C17H19BrN2O3S/c1-24-11-9-14(20-15(21)6-7-16(20)22)17(23)19-10-8-12-4-2-3-5-13(12)18/h2-7,14H,8-11H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyQWCWASGQXRIUST-AWEZNQCLSA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide (CID 125462744) is (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide is CSCC[C@@H](C(=O)NCCc1ccccc1Br)N1C(=O)C=CC1=O.
What is the InChIKey of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide?
The InChIKey is QWCWASGQXRIUST-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-24-11-9-14(20-15(21)6-7-16(20)22)17(23)19-10-8-12-4-2-3-5-13(12)18/h2-7,14H,8-11H2,1H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide?
(2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide has a molecular weight of 411.32 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-bromophenyl)ethyl]-2-(2,5-dioxopyrrol-1-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 125462744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).