5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide

C15H26BrNO3S2 — CID 22500760

IUPAC5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide
SMILESCCCCCCC(CC)C(CO)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H26BrNO3S2/c1-3-5-6-7-8-12(4-2)13(11-18)17-22(19,20)15-10-9-14(16)21-15/h9-10,12-13,17-18H,3-8,11H2,1-2H3
InChIKeyBEXMPDMRKGZMDR-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.15
Rot. Bonds11

About 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide

5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide (PubChem CID 22500760) has the molecular formula C15H26BrNO3S2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide
PubChem CID22500760
Molecular FormulaC15H26BrNO3S2
Molecular Weight412.42 g/mol
Exact Mass411.05
IUPAC Name5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide
SMILESCCCCCCC(CC)C(CO)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C15H26BrNO3S2/c1-3-5-6-7-8-12(4-2)13(11-18)17-22(19,20)15-10-9-14(16)21-15/h9-10,12-13,17-18H,3-8,11H2,1-2H3
InChIKeyBEXMPDMRKGZMDR-UHFFFAOYSA-N
XLogP4.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.15
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-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide (CID 22500760) is 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide is CCCCCCC(CC)C(CO)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide?
The InChIKey is BEXMPDMRKGZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO3S2/c1-3-5-6-7-8-12(4-2)13(11-18)17-22(19,20)15-10-9-14(16)21-15/h9-10,12-13,17-18H,3-8,11H2,1-2H3.
What are the key properties of 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide?
5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide has a molecular weight of 412.42 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethyl-1-hydroxynonan-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 22500760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).