4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide

C16H26BrNO3S — CID 68542469

IUPAC4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@H](C(C)C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO3S/c1-11(2)9-15(12(3)4)16(10-19)18-22(20,21)14-7-5-13(17)6-8-14/h5-8,11-12,15-16,18-19H,9-10H2,1-4H3/t15-,16-/m1/s1
InChIKeyPRDXHWOLYGWLIG-HZPDHXFCSA-N
MW392.36 g/mol
LogP3.41
Rot. Bonds8

About 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide

4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide (PubChem CID 68542469) has the molecular formula C16H26BrNO3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide
PubChem CID68542469
Molecular FormulaC16H26BrNO3S
Molecular Weight392.36 g/mol
Exact Mass391.08
IUPAC Name4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide
SMILESCC(C)C[C@H](C(C)C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO3S/c1-11(2)9-15(12(3)4)16(10-19)18-22(20,21)14-7-5-13(17)6-8-14/h5-8,11-12,15-16,18-19H,9-10H2,1-4H3/t15-,16-/m1/s1
InChIKeyPRDXHWOLYGWLIG-HZPDHXFCSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
4-bromo-N-[(2S,3R)-3-(furan-2-yl)-1-hydroxy-5-methylhexan-2-yl]benzenesulfonamide
CID 68543624
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
4-bromo-N-[(2S,3R)-1-hydroxy-3-phenylpentan-2-yl]benzenesulfonamide
CID 10046401
2-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247565
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 73191893
4-bromo-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907719
4-bromo-N-[(2R)-6-methylheptan-2-yl]benzenesulfonamide
CID 2289585
4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide
CID 10387409
N-[(2S,3S)-1-hydroxy-5-methyl-3-phenylhexan-2-yl]benzenesulfonamide
CID 154511654
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide (CID 68542469) is 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide is CC(C)C[C@H](C(C)C)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide?
The InChIKey is PRDXHWOLYGWLIG-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H26BrNO3S/c1-11(2)9-15(12(3)4)16(10-19)18-22(20,21)14-7-5-13(17)6-8-14/h5-8,11-12,15-16,18-19H,9-10H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide has a molecular weight of 392.36 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide is sourced from PubChem (CID 68542469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).