(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide

C13H18BrF3N2OS — CID 140798374

IUPAC(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide
SMILESCC(C)(C[C@H](CCC(F)(F)F)c1cccc(Br)n1)S(N)=O
InChIInChI=1S/C13H18BrF3N2OS/c1-12(2,21(18)20)8-9(6-7-13(15,16)17)10-4-3-5-11(14)19-10/h3-5,9H,6-8,18H2,1-2H3/t9-,21?/m0/s1
InChIKeyIXZPSJGYAUKPED-BZEUWDEWSA-N
MW387.27 g/mol
LogP4.06
Rot. Bonds6

About (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide

(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide (PubChem CID 140798374) has the molecular formula C13H18BrF3N2OS and a molecular weight of 387.27 g/mol. Its IUPAC name is (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide
PubChem CID140798374
Molecular FormulaC13H18BrF3N2OS
Molecular Weight387.27 g/mol
Exact Mass386.03
IUPAC Name(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide
SMILESCC(C)(C[C@H](CCC(F)(F)F)c1cccc(Br)n1)S(N)=O
InChIInChI=1S/C13H18BrF3N2OS/c1-12(2,21(18)20)8-9(6-7-13(15,16)17)10-4-3-5-11(14)19-10/h3-5,9H,6-8,18H2,1-2H3/t9-,21?/m0/s1
InChIKeyIXZPSJGYAUKPED-BZEUWDEWSA-N
XLogP4.06
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.06
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 (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide?
The IUPAC name of (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide (CID 140798374) is (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide.
What is the SMILES notation for (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide?
The canonical SMILES for (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide is CC(C)(C[C@H](CCC(F)(F)F)c1cccc(Br)n1)S(N)=O.
What is the InChIKey of (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide?
The InChIKey is IXZPSJGYAUKPED-BZEUWDEWSA-N. The full InChI is InChI=1S/C13H18BrF3N2OS/c1-12(2,21(18)20)8-9(6-7-13(15,16)17)10-4-3-5-11(14)19-10/h3-5,9H,6-8,18H2,1-2H3/t9-,21?/m0/s1.
What are the key properties of (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide?
(4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide has a molecular weight of 387.27 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-bromo-2-pyridinyl)-7,7,7-trifluoro-2-methylheptane-2-sulfinamide is sourced from PubChem (CID 140798374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).