4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide

C18H26FNO3S — CID 68544690

IUPAC4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide
SMILESC=C(C)C(O)(C(=C)C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)CC
InChIInChI=1S/C18H26FNO3S/c1-7-14(6)17(18(21,12(2)3)13(4)5)20-24(22,23)16-10-8-15(19)9-11-16/h8-11,14,17,20-21H,2,4,7H2,1,3,5-6H3/t14-,17-/m0/s1
InChIKeyCAGHDZRBXCNTDV-YOEHRIQHSA-N
MW355.48 g/mol
LogP3.40
Rot. Bonds8

About 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide

4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide (PubChem CID 68544690) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide
PubChem CID68544690
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Name4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide
SMILESC=C(C)C(O)(C(=C)C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)CC
InChIInChI=1S/C18H26FNO3S/c1-7-14(6)17(18(21,12(2)3)13(4)5)20-24(22,23)16-10-8-15(19)9-11-16/h8-11,14,17,20-21H,2,4,7H2,1,3,5-6H3/t14-,17-/m0/s1
InChIKeyCAGHDZRBXCNTDV-YOEHRIQHSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-(2-hydroxy-2,4-dimethylhexan-3-yl)benzenesulfonamide
CID 21078753
4-fluoro-N-[(2S,3S)-1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl]benzenesulfonamide
CID 68543203
(2R,3R)-2-[(4-fluorophenyl)sulfonylamino]-3-methylpentanoate
CID 6935683
[2-(4-fluorophenyl)-2-oxoethyl] (2S,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010775
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010766
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
N-[(3S,4S)-5-hydroxy-3,7-dimethyl-5-(2-methylpropyl)octan-4-yl]benzenesulfonamide
CID 160670389
4-fluoro-N-prop-1-en-2-ylbenzenesulfonamide
CID 175173681
(2R)-N-ethyl-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 51424939
4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616524
(2-amino-2-oxoethyl) (2S,3S)-2-[(4-fluorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7563407
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide (CID 68544690) is 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide is C=C(C)C(O)(C(=C)C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](C)CC.
What is the InChIKey of 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide?
The InChIKey is CAGHDZRBXCNTDV-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-7-14(6)17(18(21,12(2)3)13(4)5)20-24(22,23)16-10-8-15(19)9-11-16/h8-11,14,17,20-21H,2,4,7H2,1,3,5-6H3/t14-,17-/m0/s1.
What are the key properties of 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide?
4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide has a molecular weight of 355.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4S,5S)-3-hydroxy-2,5-dimethyl-3-prop-1-en-2-ylhept-1-en-4-yl]benzenesulfonamide is sourced from PubChem (CID 68544690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).