5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H20BrNO4S2 — CID 103912575

IUPAC5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NC(C)C(CO)SC
InChIInChI=1S/C13H20BrNO4S2/c1-4-19-11-6-5-10(14)7-13(11)21(17,18)15-9(2)12(8-16)20-3/h5-7,9,12,15-16H,4,8H2,1-3H3
InChIKeyMJIBNSCZGQZHNK-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.24
Rot. Bonds8

About 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide

5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 103912575) has the molecular formula C13H20BrNO4S2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID103912575
Molecular FormulaC13H20BrNO4S2
Molecular Weight398.34 g/mol
Exact Mass397.00
IUPAC Name5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NC(C)C(CO)SC
InChIInChI=1S/C13H20BrNO4S2/c1-4-19-11-6-5-10(14)7-13(11)21(17,18)15-9(2)12(8-16)20-3/h5-7,9,12,15-16H,4,8H2,1-3H3
InChIKeyMJIBNSCZGQZHNK-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-ethoxy-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 115755202
3-bromo-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113340729
N-benzhydryl-5-bromo-2-ethoxybenzenesulfonamide
CID 2386375
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066148
N-(1-aminohexan-2-yl)-5-bromo-2-ethoxybenzenesulfonamide
CID 80697783
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 40673071
5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 103861066
N-(1-amino-2,3-dimethylbutan-2-yl)-5-bromo-2-ethoxybenzenesulfonamide
CID 115310717
3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 103861133
N-[(1R)-1-(4-bromophenyl)ethyl]-5-chloro-2-ethoxybenzenesulfonamide
CID 28560519

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 103912575) is 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NC(C)C(CO)SC.
What is the InChIKey of 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is MJIBNSCZGQZHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S2/c1-4-19-11-6-5-10(14)7-13(11)21(17,18)15-9(2)12(8-16)20-3/h5-7,9,12,15-16H,4,8H2,1-3H3.
What are the key properties of 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide?
5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 398.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 103912575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).