5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide

C13H20BrNO3S2 — CID 66929991

IUPAC5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
SMILESC=CC[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C13H20BrNO3S2/c1-4-6-10(16)13(9(3)5-2)15-20(17,18)12-8-7-11(14)19-12/h4,7-10,13,15-16H,1,5-6H2,2-3H3/t9-,10+,13+/m0/s1
InChIKeyWRAUFQUOSKWGAQ-OPQQBVKSSA-N
MW382.35 g/mol
LogP3.14
Rot. Bonds8

About 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide

5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide (PubChem CID 66929991) has the molecular formula C13H20BrNO3S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
PubChem CID66929991
Molecular FormulaC13H20BrNO3S2
Molecular Weight382.35 g/mol
Exact Mass381.01
IUPAC Name5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide
SMILESC=CC[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC
InChIInChI=1S/C13H20BrNO3S2/c1-4-6-10(16)13(9(3)5-2)15-20(17,18)12-8-7-11(14)19-12/h4,7-10,13,15-16H,1,5-6H2,2-3H3/t9-,10+,13+/m0/s1
InChIKeyWRAUFQUOSKWGAQ-OPQQBVKSSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide (CID 66929991) is 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide is C=CC[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Br)s1)[C@@H](C)CC.
What is the InChIKey of 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
The InChIKey is WRAUFQUOSKWGAQ-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H20BrNO3S2/c1-4-6-10(16)13(9(3)5-2)15-20(17,18)12-8-7-11(14)19-12/h4,7-10,13,15-16H,1,5-6H2,2-3H3/t9-,10+,13+/m0/s1.
What are the key properties of 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide?
5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide has a molecular weight of 382.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3S,4R,5R)-5-hydroxy-3-methyloct-7-en-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).