3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid

C14H19FN2O5S — CID 110496389

IUPAC3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H19FN2O5S/c1-3-12(14(20)17(2)9-8-13(18)19)16-23(21,22)11-6-4-10(15)5-7-11/h4-7,12,16H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyZKCBLAVTPBYWGH-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.82
Rot. Bonds8

About 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid

3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid (PubChem CID 110496389) has the molecular formula C14H19FN2O5S and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid
PubChem CID110496389
Molecular FormulaC14H19FN2O5S
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H19FN2O5S/c1-3-12(14(20)17(2)9-8-13(18)19)16-23(21,22)11-6-4-10(15)5-7-11/h4-7,12,16H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyZKCBLAVTPBYWGH-UHFFFAOYSA-N
XLogP0.82
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]-N,N-dipropylbutanamide
CID 110497943
N-ethyl-2-[(4-fluorophenyl)sulfonylamino]-N-phenylbutanamide
CID 110497979
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
N-[2-(4-fluorophenyl)ethyl]-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 60571425
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
2-[(4-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 110496340
2-[(4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide
CID 110496326
2-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 4282675
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499244
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499158

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid (CID 110496389) is 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid?
The InChIKey is ZKCBLAVTPBYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5S/c1-3-12(14(20)17(2)9-8-13(18)19)16-23(21,22)11-6-4-10(15)5-7-11/h4-7,12,16H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid?
3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid has a molecular weight of 346.38 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 110496389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).