(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

C25H26F2N2O4S — CID 55935368

IUPAC(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESO=C(NCCCCOc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H26F2N2O4S/c26-20-12-14-21(15-13-20)33-17-7-6-16-28-25(30)23(18-19-8-2-1-3-9-19)29-34(31,32)24-11-5-4-10-22(24)27/h1-5,8-15,23,29H,6-7,16-18H2,(H,28,30)/t23-/m0/s1
InChIKeyRUGCCZLDMDFLGU-QHCPKHFHSA-N
MW488.56 g/mol
LogP3.83
Rot. Bonds12

About (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 55935368) has the molecular formula C25H26F2N2O4S and a molecular weight of 488.56 g/mol. Its IUPAC name is (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID55935368
Molecular FormulaC25H26F2N2O4S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESO=C(NCCCCOc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H26F2N2O4S/c26-20-12-14-21(15-13-20)33-17-7-6-16-28-25(30)23(18-19-8-2-1-3-9-19)29-34(31,32)24-11-5-4-10-22(24)27/h1-5,8-15,23,29H,6-7,16-18H2,(H,28,30)/t23-/m0/s1
InChIKeyRUGCCZLDMDFLGU-QHCPKHFHSA-N
XLogP3.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209
2-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43871187
N-[(3,5-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55576648
2-fluoro-N-[(2S)-1-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 24638426
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
2-[(2-fluorophenyl)sulfonylamino]-N-[2-(methylamino)propyl]-3-phenylpropanamide;hydrochloride
CID 120827986
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide
CID 24672751
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
N-(3-amino-2-methylpropyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide;hydrochloride
CID 119997361
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 74291958
N-[3-(4-fluorophenoxy)propyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110307321

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (CID 55935368) is (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is O=C(NCCCCOc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is RUGCCZLDMDFLGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F2N2O4S/c26-20-12-14-21(15-13-20)33-17-7-6-16-28-25(30)23(18-19-8-2-1-3-9-19)29-34(31,32)24-11-5-4-10-22(24)27/h1-5,8-15,23,29H,6-7,16-18H2,(H,28,30)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 488.56 g/mol, XLogP of 3.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-fluorophenoxy)butyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 55935368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).