5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide

C14H24BrNO3S2 — CID 10200862

IUPAC5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide
SMILESCCCCCC[C@@H](C)[C@H](CO)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H24BrNO3S2/c1-3-4-5-6-7-11(2)12(10-17)16-21(18,19)14-9-8-13(15)20-14/h8-9,11-12,16-17H,3-7,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyQAYDWFYVOUJKBH-NEPJUHHUSA-N
MW398.39 g/mol
LogP3.76
Rot. Bonds10

About 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide

5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide (PubChem CID 10200862) has the molecular formula C14H24BrNO3S2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide
PubChem CID10200862
Molecular FormulaC14H24BrNO3S2
Molecular Weight398.39 g/mol
Exact Mass397.04
IUPAC Name5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide
SMILESCCCCCC[C@@H](C)[C@H](CO)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H24BrNO3S2/c1-3-4-5-6-7-11(2)12(10-17)16-21(18,19)14-9-8-13(15)20-14/h8-9,11-12,16-17H,3-7,10H2,1-2H3/t11-,12+/m1/s1
InChIKeyQAYDWFYVOUJKBH-NEPJUHHUSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide (CID 10200862) is 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide is CCCCCC[C@@H](C)[C@H](CO)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide?
The InChIKey is QAYDWFYVOUJKBH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H24BrNO3S2/c1-3-4-5-6-7-11(2)12(10-17)16-21(18,19)14-9-8-13(15)20-14/h8-9,11-12,16-17H,3-7,10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide?
5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide has a molecular weight of 398.39 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 10200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).