5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide

C15H26BrNO3S2 — CID 66929812

IUPAC5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
SMILESCCCCCC[C@@H](CC)[C@@H](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/t12-,13-/m1/s1
InChIKeyBEXMPDMRKGZMDR-CHWSQXEVSA-N
MW412.42 g/mol
LogP4.15
Rot. Bonds11

About 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide

5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide (PubChem CID 66929812) has the molecular formula C15H26BrNO3S2 and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
PubChem CID66929812
Molecular FormulaC15H26BrNO3S2
Molecular Weight412.42 g/mol
Exact Mass411.05
IUPAC Name5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
SMILESCCCCCC[C@@H](CC)[C@@H](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/t12-,13-/m1/s1
InChIKeyBEXMPDMRKGZMDR-CHWSQXEVSA-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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Related Compounds

5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide
CID 10200862
5-chloro-N-[(2S,3S)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 44571758
5-bromo-N-[3-(furan-2-yl)-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 23001715
5-chloro-N-[(2R,3R)-1-hydroxy-3-propylnonan-2-yl]thiophene-2-sulfonamide
CID 10110420
5-chloro-N-(1-hydroxy-3-propylnonan-2-yl)thiophene-2-sulfonamide
CID 22500763
5-bromo-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-sulfonamide
CID 22500840
5-chloro-N-(1-hydroxy-3-methylnonan-2-yl)thiophene-2-sulfonamide
CID 22500801
5-bromo-N-(3-ethylpentan-2-yl)thiophene-2-sulfonamide
CID 63836483
5-bromo-N-[(2R,3R)-1-hydroxy-3,5-dimethylhexan-2-yl]thiophene-2-sulfonamide
CID 10292550
4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide
CID 10387409
N-(3-ethyl-1-hydroxypentan-2-yl)-5-fluorothiophene-2-sulfonamide
CID 22500717
5-bromo-N-[(2R,3R)-3-(furan-2-yl)-1-hydroxypentan-2-yl]thiophene-2-sulfonamide
CID 10294016

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide (CID 66929812) is 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide is CCCCCC[C@@H](CC)[C@@H](CO)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide?
The InChIKey is BEXMPDMRKGZMDR-CHWSQXEVSA-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/t12-,13-/m1/s1.
What are the key properties of 5-bromo-N-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide?
5-bromo-N-[(2S,3R)-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-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66929812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).