(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid

C17H23FN2O5S — CID 120692865

IUPAC(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H23FN2O5S/c1-3-4-6-15(17(22)23)19-16(21)7-5-12-20(2)26(24,25)14-10-8-13(18)9-11-14/h3-4,8-11,15H,5-7,12H2,1-2H3,(H,19,21)(H,22,23)/b4-3+
InChIKeyWBTFPCCUKWPIOS-ONEGZZNKSA-N
MW386.45 g/mol
LogP1.76
Rot. Bonds10

About (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid

(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid (PubChem CID 120692865) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
PubChem CID120692865
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H23FN2O5S/c1-3-4-6-15(17(22)23)19-16(21)7-5-12-20(2)26(24,25)14-10-8-13(18)9-11-14/h3-4,8-11,15H,5-7,12H2,1-2H3,(H,19,21)(H,22,23)/b4-3+
InChIKeyWBTFPCCUKWPIOS-ONEGZZNKSA-N
XLogP1.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119213131
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
N-(3-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30845467
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100570202
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46655665
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(2-methoxyphenyl)propyl]butanamide
CID 46447025
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid (CID 120692865) is (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid?
The InChIKey is WBTFPCCUKWPIOS-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-3-4-6-15(17(22)23)19-16(21)7-5-12-20(2)26(24,25)14-10-8-13(18)9-11-14/h3-4,8-11,15H,5-7,12H2,1-2H3,(H,19,21)(H,22,23)/b4-3+.
What are the key properties of (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid?
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid has a molecular weight of 386.45 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120692865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).