2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide

C16H25NO3S — CID 140550981

IUPAC2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@@H](c1ccccc1S(N)(=O)=O)C(O)C=C(C)C
InChIInChI=1S/C16H25NO3S/c1-5-12(4)16(14(18)10-11(2)3)13-8-6-7-9-15(13)21(17,19)20/h6-10,12,14,16,18H,5H2,1-4H3,(H2,17,19,20)/t12-,14?,16-/m0/s1
InChIKeyPGYKQDKDNZVWCV-PDULFRILSA-N
MW311.45 g/mol
LogP2.79
Rot. Bonds6

About 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide

2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide (PubChem CID 140550981) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide
PubChem CID140550981
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@@H](c1ccccc1S(N)(=O)=O)C(O)C=C(C)C
InChIInChI=1S/C16H25NO3S/c1-5-12(4)16(14(18)10-11(2)3)13-8-6-7-9-15(13)21(17,19)20/h6-10,12,14,16,18H,5H2,1-4H3,(H2,17,19,20)/t12-,14?,16-/m0/s1
InChIKeyPGYKQDKDNZVWCV-PDULFRILSA-N
XLogP2.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
CID 140550987
2-(3-chloropentan-2-yl)benzenesulfonamide
CID 63562150
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
2-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 167679845
2-(3-oxopentan-2-yl)benzenesulfonamide
CID 63549984
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
2-[(2S,3S)-1-hydroxy-3-methyloctan-2-yl]benzenesulfonamide
CID 140551026
2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
CID 140551000
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
2-(2-methylbutylamino)benzenesulfonamide
CID 62692672
2-(dichloromethyl)benzenesulfonamide
CID 13364615

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide?
The IUPAC name of 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide (CID 140550981) is 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide?
The canonical SMILES for 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide is CC[C@H](C)[C@@H](c1ccccc1S(N)(=O)=O)C(O)C=C(C)C.
What is the InChIKey of 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide?
The InChIKey is PGYKQDKDNZVWCV-PDULFRILSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-12(4)16(14(18)10-11(2)3)13-8-6-7-9-15(13)21(17,19)20/h6-10,12,14,16,18H,5H2,1-4H3,(H2,17,19,20)/t12-,14?,16-/m0/s1.
What are the key properties of 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide?
2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide is sourced from PubChem (CID 140550981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).