(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide

C24H22FN3O3S — CID 55941801

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C24H22FN3O3S/c1-17(2)23(28-32(30,31)22-12-4-3-11-21(22)25)24(29)27-20-10-7-8-18(16-20)13-14-19-9-5-6-15-26-19/h3-12,15-17,23,28H,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyYAVNSJLKMMZIFD-QHCPKHFHSA-N
MW451.52 g/mol
LogP3.56
Rot. Bonds6

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide (PubChem CID 55941801) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
PubChem CID55941801
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C24H22FN3O3S/c1-17(2)23(28-32(30,31)22-12-4-3-11-21(22)25)24(29)27-20-10-7-8-18(16-20)13-14-19-9-5-6-15-26-19/h3-12,15-17,23,28H,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyYAVNSJLKMMZIFD-QHCPKHFHSA-N
XLogP3.56
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide with MolForge

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Related Compounds

N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119418923
(2S)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 34331024
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
2-(3-chlorophenoxy)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide
CID 46554231
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-iodo-2-methylphenyl)-3-methylbutanamide
CID 55937923
N-[3-[[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55942057
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
2-(3-fluorophenyl)-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]acetamide
CID 55824933
3-methyl-N-(3-nitrophenyl)-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 25046640
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
N-(2-chloro-4-methylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 55349064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide (CID 55941801) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
The InChIKey is YAVNSJLKMMZIFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-17(2)23(28-32(30,31)22-12-4-3-11-21(22)25)24(29)27-20-10-7-8-18(16-20)13-14-19-9-5-6-15-26-19/h3-12,15-17,23,28H,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide has a molecular weight of 451.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide is sourced from PubChem (CID 55941801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).