(S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide

C16H25BrN2OS2 — CID 153422284

IUPAC(S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](CC#CS(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C16H25BrN2OS2/c1-16(2,3)21(20)19-14(10-8-12-22(4,5)6)13-9-7-11-15(17)18-13/h7,9,11,14,19H,10H2,1-6H3/t14-,21-/m0/s1
InChIKeyWUUJRKRGRLGVAI-QKKBWIMNSA-N
MW405.43 g/mol
LogP3.98
Rot. Bonds4

About (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide (PubChem CID 153422284) has the molecular formula C16H25BrN2OS2 and a molecular weight of 405.43 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide
PubChem CID153422284
Molecular FormulaC16H25BrN2OS2
Molecular Weight405.43 g/mol
Exact Mass404.06
IUPAC Name(S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](CC#CS(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C16H25BrN2OS2/c1-16(2,3)21(20)19-14(10-8-12-22(4,5)6)13-9-7-11-15(17)18-13/h7,9,11,14,19H,10H2,1-6H3/t14-,21-/m0/s1
InChIKeyWUUJRKRGRLGVAI-QKKBWIMNSA-N
XLogP3.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide
CID 130227344
N-[(1R)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
CID 118663891
N-[(1S)-1-(6-bromo-2-pyridinyl)-2-fluoropropyl]-2-methylpropane-2-sulfinamide
CID 130227349
(R)-2-methyl-N-[(1S)-1-phenyl-4-trimethylsilylbut-3-ynyl]propane-2-sulfinamide
CID 134943259
2-methyl-N-(1-phenyl-4-trimethylsilylbut-3-ynyl)propane-2-sulfinamide
CID 102173687
N-[1-(2-bromopyrimidin-4-yl)propyl]-2-methylpropane-2-sulfinamide
CID 139519265
N-[1-(6-bromoquinolin-2-yl)-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 118279654
tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
CID 167684511
(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 142402493
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
N-[(1R)-1-(6-bromo-2-pyridinyl)-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
CID 101389491
N-[3-amino-1-(5-bromo-2-pyridinyl)propyl]-2-methylpropane-2-sulfinamide
CID 118391797

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide (CID 153422284) is (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](CC#CS(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WUUJRKRGRLGVAI-QKKBWIMNSA-N. The full InChI is InChI=1S/C16H25BrN2OS2/c1-16(2,3)21(20)19-14(10-8-12-22(4,5)6)13-9-7-11-15(17)18-13/h7,9,11,14,19H,10H2,1-6H3/t14-,21-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide has a molecular weight of 405.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(6-bromo-2-pyridinyl)-4-(trimethyl-λ4-sulfanyl)but-3-ynyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153422284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).