2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide

C16H27NO3S — CID 140551000

IUPAC2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
SMILESCCCCCC[C@@H](C)[C@H](CO)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-3-4-5-6-9-13(2)15(12-18)14-10-7-8-11-16(14)21(17,19)20/h7-8,10-11,13,15,18H,3-6,9,12H2,1-2H3,(H2,17,19,20)/t13-,15+/m1/s1
InChIKeyHYMZWRHYVGSVBA-HIFRSBDPSA-N
MW313.46 g/mol
LogP3.02
Rot. Bonds9

About 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide

2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide (PubChem CID 140551000) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
PubChem CID140551000
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
SMILESCCCCCC[C@@H](C)[C@H](CO)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-3-4-5-6-9-13(2)15(12-18)14-10-7-8-11-16(14)21(17,19)20/h7-8,10-11,13,15,18H,3-6,9,12H2,1-2H3,(H2,17,19,20)/t13-,15+/m1/s1
InChIKeyHYMZWRHYVGSVBA-HIFRSBDPSA-N
XLogP3.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.02
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

2-[(2S,3S)-1-hydroxy-3-methyloctan-2-yl]benzenesulfonamide
CID 140551026
2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
CID 140550987
2-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 167679845
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
2-(4-methyldodecan-5-yl)phenol
CID 66867527
2-(3-oxopentan-2-yl)benzenesulfonamide
CID 63549984
sodium 2-dodecan-2-ylbenzenesulfonate
CID 23700934
2-nonylbenzenesulfonamide
CID 70447042
2-(2-methyltetradecan-3-yl)phenol
CID 66867142
2-hydroxy-N-octan-2-ylbenzenesulfonamide
CID 81241205
2-(3-chloropentan-2-yl)benzenesulfonamide
CID 63562150
2-(1-trimethylsilyldodecyl)benzenesulfonic acid
CID 87350640

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide (CID 140551000) is 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide is CCCCCC[C@@H](C)[C@H](CO)c1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide?
The InChIKey is HYMZWRHYVGSVBA-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-3-4-5-6-9-13(2)15(12-18)14-10-7-8-11-16(14)21(17,19)20/h7-8,10-11,13,15,18H,3-6,9,12H2,1-2H3,(H2,17,19,20)/t13-,15+/m1/s1.
What are the key properties of 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide?
2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide has a molecular weight of 313.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide is sourced from PubChem (CID 140551000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).