2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide

C15H18BrNO4S — CID 71804584

IUPAC2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide
SMILESCc1cc(C(O)CCNS(=O)(=O)c2ccccc2Br)c(C)o1
InChIInChI=1S/C15H18BrNO4S/c1-10-9-12(11(2)21-10)14(18)7-8-17-22(19,20)15-6-4-3-5-13(15)16/h3-6,9,14,17-18H,7-8H2,1-2H3
InChIKeyNLJRHWVTLVMQMY-UHFFFAOYSA-N
MW388.28 g/mol
LogP3.06
Rot. Bonds6

About 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide

2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide (PubChem CID 71804584) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide
PubChem CID71804584
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide
SMILESCc1cc(C(O)CCNS(=O)(=O)c2ccccc2Br)c(C)o1
InChIInChI=1S/C15H18BrNO4S/c1-10-9-12(11(2)21-10)14(18)7-8-17-22(19,20)15-6-4-3-5-13(15)16/h3-6,9,14,17-18H,7-8H2,1-2H3
InChIKeyNLJRHWVTLVMQMY-UHFFFAOYSA-N
XLogP3.06
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]sulfamoyl]-3-methylphenyl]acetamide
CID 71804583
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-5-methylthiophene-2-sulfonamide
CID 121133162
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-nitrobenzenesulfonamide
CID 121133188
2-chloro-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzamide
CID 121133050
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]propanamide
CID 121133006
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-fluorobenzamide
CID 97042845
2-bromo-N-[(3S)-3-hydroxy-3-(oxan-4-yl)propyl]benzenesulfonamide
CID 99997005
2-bromo-N-(3-bromo-4-methoxybutyl)benzenesulfonamide
CID 106245635
1-(2,5-dimethylfuran-3-yl)-4-phenylbutan-1-ol
CID 115791080
2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158915
2-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 102675926
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide (CID 71804584) is 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide is Cc1cc(C(O)CCNS(=O)(=O)c2ccccc2Br)c(C)o1.
What is the InChIKey of 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide?
The InChIKey is NLJRHWVTLVMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c1-10-9-12(11(2)21-10)14(18)7-8-17-22(19,20)15-6-4-3-5-13(15)16/h3-6,9,14,17-18H,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide?
2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide has a molecular weight of 388.28 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 71804584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).