2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride

C16H16FNO3S — CID 175585401

IUPAC2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)F)cc1
InChIInChI=1S/C16H16FNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3
InChIKeyCFLXOQLPIDMRHA-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.38
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride

2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride (PubChem CID 175585401) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
PubChem CID175585401
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)F)cc1
InChIInChI=1S/C16H16FNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3
InChIKeyCFLXOQLPIDMRHA-UHFFFAOYSA-N
XLogP2.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride (CID 175585401) is 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)F)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride?
The InChIKey is CFLXOQLPIDMRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride?
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride has a molecular weight of 321.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride is sourced from PubChem (CID 175585401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).