N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide

C9H10BrF3N2O2S — CID 83058084

IUPACN-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ncccc1Br
InChIInChI=1S/C9H10BrF3N2O2S/c10-7-3-1-5-14-8(7)15-18(16,17)6-2-4-9(11,12)13/h1,3,5H,2,4,6H2,(H,14,15)
InChIKeyPVULCZPPSWBQFC-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.93
Rot. Bonds5

About N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83058084) has the molecular formula C9H10BrF3N2O2S and a molecular weight of 347.16 g/mol. Its IUPAC name is N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83058084
Molecular FormulaC9H10BrF3N2O2S
Molecular Weight347.16 g/mol
Exact Mass345.96
IUPAC NameN-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ncccc1Br
InChIInChI=1S/C9H10BrF3N2O2S/c10-7-3-1-5-14-8(7)15-18(16,17)6-2-4-9(11,12)13/h1,3,5H,2,4,6H2,(H,14,15)
InChIKeyPVULCZPPSWBQFC-UHFFFAOYSA-N
XLogP2.93
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83058084) is N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1ncccc1Br.
What is the InChIKey of N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is PVULCZPPSWBQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2S/c10-7-3-1-5-14-8(7)15-18(16,17)6-2-4-9(11,12)13/h1,3,5H,2,4,6H2,(H,14,15).
What are the key properties of N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 347.16 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83058084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).