(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide

C17H21BrN2OS — CID 142402493

IUPAC(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(Br)c2ccccc2n1
InChIInChI=1S/C17H21BrN2OS/c1-5-8-15(20-22(21)17(2,3)4)16-11-13(18)12-9-6-7-10-14(12)19-16/h5-7,9-11,15,20H,1,8H2,2-4H3/t15-,22-/m0/s1
InChIKeyICTIOWHSKQBNRE-NYHFZMIOSA-N
MW381.34 g/mol
LogP4.67
Rot. Bonds5

About (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 142402493) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID142402493
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC Name(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(Br)c2ccccc2n1
InChIInChI=1S/C17H21BrN2OS/c1-5-8-15(20-22(21)17(2,3)4)16-11-13(18)12-9-6-7-10-14(12)19-16/h5-7,9-11,15,20H,1,8H2,2-4H3/t15-,22-/m0/s1
InChIKeyICTIOWHSKQBNRE-NYHFZMIOSA-N
XLogP4.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199531
N-[1-(6-bromoquinolin-2-yl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 118279654
N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 118277373
(R)-2-methyl-N-[(1S)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]but-3-enyl]propane-2-sulfinamide
CID 54589785
N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199777
N-[(1R)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
CID 118663891
N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide
CID 67355348
N-[(1S)-1-(5-bromo-3-pyridinyl)-2-phenylethyl]-2-methylpropane-2-sulfinamide
CID 154976789
1-quinolin-2-ylbut-3-enylhydrazine
CID 105218718

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 142402493) is (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(Br)c2ccccc2n1.
What is the InChIKey of (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ICTIOWHSKQBNRE-NYHFZMIOSA-N. The full InChI is InChI=1S/C17H21BrN2OS/c1-5-8-15(20-22(21)17(2,3)4)16-11-13(18)12-9-6-7-10-14(12)19-16/h5-7,9-11,15,20H,1,8H2,2-4H3/t15-,22-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 381.34 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 142402493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).