4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide

C17H22BrNO4S — CID 68543624

IUPAC4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@@H](c1ccco1)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO4S/c1-12(2)10-15(17-4-3-9-23-17)16(11-20)19-24(21,22)14-7-5-13(18)6-8-14/h3-9,12,15-16,19-20H,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyPLOIDUDZDFQDIO-HZPDHXFCSA-N
MW416.34 g/mol
LogP3.51
Rot. Bonds8

About 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide

4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide (PubChem CID 68543624) has the molecular formula C17H22BrNO4S and a molecular weight of 416.34 g/mol. Its IUPAC name is 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
PubChem CID68543624
Molecular FormulaC17H22BrNO4S
Molecular Weight416.34 g/mol
Exact Mass415.05
IUPAC Name4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@@H](c1ccco1)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrNO4S/c1-12(2)10-15(17-4-3-9-23-17)16(11-20)19-24(21,22)14-7-5-13(18)6-8-14/h3-9,12,15-16,19-20H,10-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyPLOIDUDZDFQDIO-HZPDHXFCSA-N
XLogP3.51
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
CID 11726725
5-bromo-N-[3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]thiophene-2-sulfonamide
CID 22500884
5-chloro-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]thiophene-2-sulfonamide
CID 66929668
4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide
CID 68542469
4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
N-[(2S,3S)-1-hydroxy-5-methyl-3-phenylhexan-2-yl]benzenesulfonamide
CID 154511654
3-[(4-bromophenyl)sulfonylamino]-3-(furan-2-yl)propanoate
CID 3651126
4-bromo-N-[(2S,3R)-1-hydroxy-3-phenylpentan-2-yl]benzenesulfonamide
CID 10046401
5-bromo-N-[(2R,3R)-3-(furan-2-yl)-1-hydroxypentan-2-yl]thiophene-2-sulfonamide
CID 10294016
N-[1-(furan-2-yl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 15174185
3-[(4-bromophenyl)sulfonylamino]-N-butan-2-yl-3-(furan-2-yl)propanamide
CID 4157844
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(furan-2-ylmethyl)propanamide
CID 1093339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide (CID 68543624) is 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide is CC(C)C[C@@H](c1ccco1)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide?
The InChIKey is PLOIDUDZDFQDIO-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H22BrNO4S/c1-12(2)10-15(17-4-3-9-23-17)16(11-20)19-24(21,22)14-7-5-13(18)6-8-14/h3-9,12,15-16,19-20H,10-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide has a molecular weight of 416.34 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide is sourced from PubChem (CID 68543624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).