2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid

C15H21FN2O5S2 — CID 119241419

IUPAC2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
SMILESCN(CCCC(=O)NCCSCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O5S2/c1-18(25(22,23)13-6-4-12(16)5-7-13)9-2-3-14(19)17-8-10-24-11-15(20)21/h4-7H,2-3,8-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyQMQDXDOXJRLBLS-UHFFFAOYSA-N
MW392.47 g/mol
LogP1.16
Rot. Bonds11

About 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid

2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119241419) has the molecular formula C15H21FN2O5S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
PubChem CID119241419
Molecular FormulaC15H21FN2O5S2
Molecular Weight392.47 g/mol
Exact Mass392.09
IUPAC Name2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
SMILESCN(CCCC(=O)NCCSCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O5S2/c1-18(25(22,23)13-6-4-12(16)5-7-13)9-2-3-14(19)17-8-10-24-11-15(20)21/h4-7H,2-3,8-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyQMQDXDOXJRLBLS-UHFFFAOYSA-N
XLogP1.16
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
N-[2-(2,6-dichlorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 60566227
N-[(4-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 27660395
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119534229
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-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 51115692
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 27645506
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylethyl)acetamide
CID 9483045

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid (CID 119241419) is 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid is CN(CCCC(=O)NCCSCC(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is QMQDXDOXJRLBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5S2/c1-18(25(22,23)13-6-4-12(16)5-7-13)9-2-3-14(19)17-8-10-24-11-15(20)21/h4-7H,2-3,8-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid?
2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 392.47 g/mol, XLogP of 1.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).