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

C16H28BrNO3S2 — CID 21356109

IUPAC5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide
SMILESCCCCC[C@H](CC(C)C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C16H28BrNO3S2/c1-4-5-6-7-13(10-12(2)3)14(11-19)18-23(20,21)16-9-8-15(17)22-16/h8-9,12-14,18-19H,4-7,10-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyULLLZHFBYPZFFT-ZIAGYGMSSA-N
MW426.44 g/mol
LogP4.39
Rot. Bonds11

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

5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide (PubChem CID 21356109) has the molecular formula C16H28BrNO3S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide
PubChem CID21356109
Molecular FormulaC16H28BrNO3S2
Molecular Weight426.44 g/mol
Exact Mass425.07
IUPAC Name5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide
SMILESCCCCC[C@H](CC(C)C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C16H28BrNO3S2/c1-4-5-6-7-13(10-12(2)3)14(11-19)18-23(20,21)16-9-8-15(17)22-16/h8-9,12-14,18-19H,4-7,10-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyULLLZHFBYPZFFT-ZIAGYGMSSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.39
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-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide (CID 21356109) is 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide is CCCCC[C@H](CC(C)C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide?
The InChIKey is ULLLZHFBYPZFFT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28BrNO3S2/c1-4-5-6-7-13(10-12(2)3)14(11-19)18-23(20,21)16-9-8-15(17)22-16/h8-9,12-14,18-19H,4-7,10-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide?
5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide has a molecular weight of 426.44 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S,3R)-1-hydroxy-3-(2-methylpropyl)octan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 21356109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).