N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide

C16H22F2N2OS — CID 164554051

IUPACN-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide
SMILESCCCCCCCCS(=O)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C16H22F2N2OS/c1-2-3-4-5-6-7-8-22(21)20-16-11-19-15-10-14(18)13(17)9-12(15)16/h9-11,19-20H,2-8H2,1H3
InChIKeyNNPSJASVQDFYRZ-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.88
Rot. Bonds9

About N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide

N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide (PubChem CID 164554051) has the molecular formula C16H22F2N2OS and a molecular weight of 328.43 g/mol. Its IUPAC name is N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide
PubChem CID164554051
Molecular FormulaC16H22F2N2OS
Molecular Weight328.43 g/mol
Exact Mass328.14
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide
SMILESCCCCCCCCS(=O)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C16H22F2N2OS/c1-2-3-4-5-6-7-8-22(21)20-16-11-19-15-10-14(18)13(17)9-12(15)16/h9-11,19-20H,2-8H2,1H3
InChIKeyNNPSJASVQDFYRZ-UHFFFAOYSA-N
XLogP4.88
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide (CID 164554051) is N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide is CCCCCCCCS(=O)Nc1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide?
The InChIKey is NNPSJASVQDFYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2OS/c1-2-3-4-5-6-7-8-22(21)20-16-11-19-15-10-14(18)13(17)9-12(15)16/h9-11,19-20H,2-8H2,1H3.
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide?
N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide has a molecular weight of 328.43 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1H-indol-3-yl)octane-1-sulfinamide is sourced from PubChem (CID 164554051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).