5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid

C17H18FNO4S — CID 139946902

IUPAC5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
SMILESCCCCc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C17H18FNO4S/c1-2-3-4-12-5-7-13(8-6-12)17(20)19-14-9-10-15(18)16(11-14)24(21,22)23/h5-11H,2-4H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyQQZCXIFASOFGFM-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.67
Rot. Bonds6

About 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid

5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid (PubChem CID 139946902) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
PubChem CID139946902
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid
SMILESCCCCc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C17H18FNO4S/c1-2-3-4-12-5-7-13(8-6-12)17(20)19-14-9-10-15(18)16(11-14)24(21,22)23/h5-11H,2-4H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyQQZCXIFASOFGFM-UHFFFAOYSA-N
XLogP3.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
CID 139946874
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823
2-methyl-4-[(4-octylbenzoyl)amino]benzenesulfonic acid
CID 139945331
N-(4-butylphenyl)-4-fluoro-3-sulfanylbenzamide
CID 107022704
5-[(3,5-dibromobenzoyl)amino]-2-fluorobenzenesulfonic acid
CID 139946863
4-butyl-N-(3,4-dichlorophenyl)benzamide
CID 3618565
N-(4-butylphenyl)-4-(trifluoromethylsulfonylamino)benzamide
CID 20630469
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-propylbenzamide
CID 47718513
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
3,4-difluoro-N-[4-(pentylamino)phenyl]benzamide
CID 112985224

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid?
The IUPAC name of 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid (CID 139946902) is 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid.
What is the SMILES notation for 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid?
The canonical SMILES for 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid is CCCCc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid?
The InChIKey is QQZCXIFASOFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-2-3-4-12-5-7-13(8-6-12)17(20)19-14-9-10-15(18)16(11-14)24(21,22)23/h5-11H,2-4H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid?
5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid has a molecular weight of 351.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylbenzoyl)amino]-2-fluorobenzenesulfonic acid is sourced from PubChem (CID 139946902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).