2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid

C19H22FNO4S — CID 139946874

IUPAC2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C19H22FNO4S/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)21-16-11-12-17(20)18(13-16)26(23,24)25/h7-13H,2-6H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyVGVCNFHQGIOLEX-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.45
Rot. Bonds8

About 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid

2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid (PubChem CID 139946874) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
PubChem CID139946874
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C19H22FNO4S/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)21-16-11-12-17(20)18(13-16)26(23,24)25/h7-13H,2-6H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyVGVCNFHQGIOLEX-UHFFFAOYSA-N
XLogP4.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946902
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823
2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
CID 139945331
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946863
N-(4-butylphenyl)-4-fluoro-3-sulfanylbenzamide
CID 107022704
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-propylbenzamide
CID 47718513
2-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
3,4-difluoro-N-[4-(pentylamino)phenyl]benzamide
CID 112985224
N-(4-butylphenyl)-4-(trifluoromethylsulfonylamino)benzamide
CID 20630469
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
CID 67188920

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid (CID 139946874) is 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid is CCCCCCc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid?
The InChIKey is VGVCNFHQGIOLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)21-16-11-12-17(20)18(13-16)26(23,24)25/h7-13H,2-6H2,1H3,(H,21,22)(H,23,24,25).
What are the key properties of 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid?
2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid has a molecular weight of 379.45 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 139946874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).