N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide

C25H42FNO2S — CID 54579481

IUPACN-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](F)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42FNO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(26)23(3)27-30(28,29)24-20-18-22(2)19-21-24/h16-21,23,25,27H,4-15H2,1-3H3/b17-16+/t23-,25+/m0/s1
InChIKeyBIMZQZNVJPYOEY-OVAGNSPWSA-N
MW439.68 g/mol
LogP7.26
Rot. Bonds17

About N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide

N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide (PubChem CID 54579481) has the molecular formula C25H42FNO2S and a molecular weight of 439.68 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide
PubChem CID54579481
Molecular FormulaC25H42FNO2S
Molecular Weight439.68 g/mol
Exact Mass439.29
IUPAC NameN-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](F)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42FNO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(26)23(3)27-30(28,29)24-20-18-22(2)19-21-24/h16-21,23,25,27H,4-15H2,1-3H3/b17-16+/t23-,25+/m0/s1
InChIKeyBIMZQZNVJPYOEY-OVAGNSPWSA-N
XLogP7.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hexoxyethyl)-4-methylbenzenesulfonamide
CID 122209836
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
N-dec-1-en-4-yl-4-methylbenzenesulfonamide
CID 11174340
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
N-[(Z)-non-1-enyl]benzenesulfonamide
CID 57205320
4-methyl-N-[(5R)-non-1-en-5-yl]benzenesulfonamide
CID 42632338
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 102085271

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide (CID 54579481) is N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide is CCCCCCCCCCCCC/C=C/[C@@H](F)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is BIMZQZNVJPYOEY-OVAGNSPWSA-N. The full InChI is InChI=1S/C25H42FNO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(26)23(3)27-30(28,29)24-20-18-22(2)19-21-24/h16-21,23,25,27H,4-15H2,1-3H3/b17-16+/t23-,25+/m0/s1.
What are the key properties of N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide?
N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 439.68 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-3-fluorooctadec-4-en-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54579481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).