(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide

C13H21BrN2OS — CID 90939981

IUPAC(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
SMILESCCCC(N[S@@](=O)C(C)(C)C)c1ccc(Br)nc1
InChIInChI=1S/C13H21BrN2OS/c1-5-6-11(16-18(17)13(2,3)4)10-7-8-12(14)15-9-10/h7-9,11,16H,5-6H2,1-4H3/t11?,18-/m0/s1
InChIKeyMPNSTAHEGQFZOM-MCEAHNFKSA-N
MW333.30 g/mol
LogP3.74
Rot. Bonds5

About (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide

(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide (PubChem CID 90939981) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
PubChem CID90939981
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
SMILESCCCC(N[S@@](=O)C(C)(C)C)c1ccc(Br)nc1
InChIInChI=1S/C13H21BrN2OS/c1-5-6-11(16-18(17)13(2,3)4)10-7-8-12(14)15-9-10/h7-9,11,16H,5-6H2,1-4H3/t11?,18-/m0/s1
InChIKeyMPNSTAHEGQFZOM-MCEAHNFKSA-N
XLogP3.74
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide (CID 90939981) is (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide is CCCC(N[S@@](=O)C(C)(C)C)c1ccc(Br)nc1.
What is the InChIKey of (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
The InChIKey is MPNSTAHEGQFZOM-MCEAHNFKSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-5-6-11(16-18(17)13(2,3)4)10-7-8-12(14)15-9-10/h7-9,11,16H,5-6H2,1-4H3/t11?,18-/m0/s1.
What are the key properties of (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide?
(S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide has a molecular weight of 333.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[1-(6-bromo-3-pyridinyl)butyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90939981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).