N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

C25H22FN3O4S — CID 55834771

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C25H22FN3O4S/c1-2-18-11-8-12-20(15-18)28-24(30)17-27-25(31)22(16-19-9-4-3-5-10-19)29-34(32,33)23-14-7-6-13-21(23)26/h1,3-15,22,29H,16-17H2,(H,27,31)(H,28,30)
InChIKeyNZCNNSFGCQSBIG-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.45
Rot. Bonds9

About N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 55834771) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID55834771
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C25H22FN3O4S/c1-2-18-11-8-12-20(15-18)28-24(30)17-27-25(31)22(16-19-9-4-3-5-10-19)29-34(32,33)23-14-7-6-13-21(23)26/h1,3-15,22,29H,16-17H2,(H,27,31)(H,28,30)
InChIKeyNZCNNSFGCQSBIG-UHFFFAOYSA-N
XLogP2.45
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 18224680
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
2-[(2-fluorophenyl)sulfonylamino]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 24643173
(2S)-N-(2-chlorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55937511
2-[(2-fluorophenyl)sulfonylamino]-N-[3-(methylamino)propyl]-3-phenylpropanamide
CID 119430209
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(3-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 55978049
2-[(2-fluorophenyl)sulfonylamino]-N-[2-(methylamino)propyl]-3-phenylpropanamide;hydrochloride
CID 120827986
N-[(3,5-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 55576648
N-(3-amino-2-methylpropyl)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide;hydrochloride
CID 119997361
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 74291958
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
2-fluoro-N-[(2S)-1-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 24638426

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide (CID 55834771) is N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is C#Cc1cccc(NC(=O)CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is NZCNNSFGCQSBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-2-18-11-8-12-20(15-18)28-24(30)17-27-25(31)22(16-19-9-4-3-5-10-19)29-34(32,33)23-14-7-6-13-21(23)26/h1,3-15,22,29H,16-17H2,(H,27,31)(H,28,30).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 479.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 55834771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).