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

C18H30BrNO3S — CID 10387409

IUPAC4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide
SMILESCCCCCC[C@@H](CCC)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H30BrNO3S/c1-3-5-6-7-9-15(8-4-2)18(14-21)20-24(22,23)17-12-10-16(19)11-13-17/h10-13,15,18,20-21H,3-9,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyYLBAJIWZTPZLSY-CRAIPNDOSA-N
MW420.41 g/mol
LogP4.47
Rot. Bonds12

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

4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide (PubChem CID 10387409) has the molecular formula C18H30BrNO3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide
PubChem CID10387409
Molecular FormulaC18H30BrNO3S
Molecular Weight420.41 g/mol
Exact Mass419.11
IUPAC Name4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide
SMILESCCCCCC[C@@H](CCC)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H30BrNO3S/c1-3-5-6-7-9-15(8-4-2)18(14-21)20-24(22,23)17-12-10-16(19)11-13-17/h10-13,15,18,20-21H,3-9,14H2,1-2H3/t15-,18-/m1/s1
InChIKeyYLBAJIWZTPZLSY-CRAIPNDOSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide
CID 10090907
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-[(2S,3R)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 66929812
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
4-bromo-N-[(2S,3R)-1-hydroxy-3-phenylpentan-2-yl]benzenesulfonamide
CID 10046401
4-bromo-N-[(2S,3R)-1-hydroxy-5-methyl-3-propan-2-ylhexan-2-yl]benzenesulfonamide
CID 68542469
5-chloro-N-[(2S,3S)-3-ethyl-1-hydroxynonan-2-yl]thiophene-2-sulfonamide
CID 44571758
5-bromo-N-[(2R,3R)-1-hydroxy-3-methylnonan-2-yl]thiophene-2-sulfonamide
CID 10200862
4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]benzenesulfonamide
CID 118863079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide (CID 10387409) is 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide is CCCCCC[C@@H](CCC)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide?
The InChIKey is YLBAJIWZTPZLSY-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H30BrNO3S/c1-3-5-6-7-9-15(8-4-2)18(14-21)20-24(22,23)17-12-10-16(19)11-13-17/h10-13,15,18,20-21H,3-9,14H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of 4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S,3R)-1-hydroxy-3-propylnonan-2-yl]benzenesulfonamide has a molecular weight of 420.41 g/mol, XLogP of 4.47, 12 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-3-propylnonan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10387409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).