4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride

C14H17FN2O5S — CID 142585327

IUPAC4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
SMILESCC(C)C(=O)NC(C=O)CNC(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C14H17FN2O5S/c1-9(2)13(19)17-11(8-18)7-16-14(20)10-3-5-12(6-4-10)23(15,21)22/h3-6,8-9,11H,7H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyWJFKHUGPQHBETG-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.41
Rot. Bonds7

About 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride

4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 142585327) has the molecular formula C14H17FN2O5S and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
PubChem CID142585327
Molecular FormulaC14H17FN2O5S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
SMILESCC(C)C(=O)NC(C=O)CNC(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C14H17FN2O5S/c1-9(2)13(19)17-11(8-18)7-16-14(20)10-3-5-12(6-4-10)23(15,21)22/h3-6,8-9,11H,7H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyWJFKHUGPQHBETG-UHFFFAOYSA-N
XLogP0.41
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4-fluorosulfonylbenzoyl)amino] acetate
CID 150350540
N-[2-(diethylamino)propyl]-4-(ethylsulfamoyl)benzamide
CID 46432829
(2R)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2R)-4-methyl-1-oxopentan-2-yl]butanamide
CID 11122265
N-(2-hydroxypropyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 78856246
4-(dimethylsulfamoyl)-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031807
N-(4-bromo-2-methylbutyl)-4-methylsulfonylbenzamide
CID 113276150
2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119237016
N-(3-hydroxy-2-methylpropyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 65031709
N-[(2R)-2-(ethylamino)propyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 120653889
N-[(2R)-2-(ethylamino)propyl]-4-(2-methylpropanoylamino)benzamide;hydrochloride
CID 120654100
(2R)-2-[deuterio-(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 140979670
N-[(2-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 26887031

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride (CID 142585327) is 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride is CC(C)C(=O)NC(C=O)CNC(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is WJFKHUGPQHBETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5S/c1-9(2)13(19)17-11(8-18)7-16-14(20)10-3-5-12(6-4-10)23(15,21)22/h3-6,8-9,11H,7H2,1-2H3,(H,16,20)(H,17,19).
What are the key properties of 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride?
4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride has a molecular weight of 344.36 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropanoylamino)-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 142585327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).