2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide

C23H30FN3O5S — CID 133215004

IUPAC2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O5S/c1-26(33(2,31)32)17-22(29)27(16-19-9-11-20(24)12-10-19)21(23(30)25-13-6-14-28)15-18-7-4-3-5-8-18/h3-5,7-12,21,28H,6,13-17H2,1-2H3,(H,25,30)
InChIKeyCQHVVEVIOQREGA-UHFFFAOYSA-N
MW479.57 g/mol
LogP1.16
Rot. Bonds12

About 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide

2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide (PubChem CID 133215004) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
PubChem CID133215004
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Name2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
SMILESCN(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O5S/c1-26(33(2,31)32)17-22(29)27(16-19-9-11-20(24)12-10-19)21(23(30)25-13-6-14-28)15-18-7-4-3-5-8-18/h3-5,7-12,21,28H,6,13-17H2,1-2H3,(H,25,30)
InChIKeyCQHVVEVIOQREGA-UHFFFAOYSA-N
XLogP1.16
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 133213975
2-[benzyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 133213974
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236162
2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-pentyl-3-phenylpropanamide
CID 133236484
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133214480
2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 133213745
(2R)-N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657656
(2R)-N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125047036
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100655757
2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172808
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626322
(2S)-N-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100655824

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide (CID 133215004) is 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide is CN(CC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NCCCO)S(C)(=O)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The InChIKey is CQHVVEVIOQREGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-26(33(2,31)32)17-22(29)27(16-19-9-11-20(24)12-10-19)21(23(30)25-13-6-14-28)15-18-7-4-3-5-8-18/h3-5,7-12,21,28H,6,13-17H2,1-2H3,(H,25,30).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide has a molecular weight of 479.57 g/mol, XLogP of 1.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133215004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).