(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide

C20H22F3N3O5S — CID 55940319

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCOc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3N3O5S/c1-13(26-32(29,30)18-9-5-16(6-10-18)25-14(2)27)19(28)24-11-12-31-17-7-3-15(4-8-17)20(21,22)23/h3-10,13,26H,11-12H2,1-2H3,(H,24,28)(H,25,27)/t13-/m0/s1
InChIKeyBPUUHVWIHRYQFH-ZDUSSCGKSA-N
MW473.47 g/mol
LogP2.53
Rot. Bonds9

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 55940319) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide
PubChem CID55940319
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCOc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3N3O5S/c1-13(26-32(29,30)18-9-5-16(6-10-18)25-14(2)27)19(28)24-11-12-31-17-7-3-15(4-8-17)20(21,22)23/h3-10,13,26H,11-12H2,1-2H3,(H,24,28)(H,25,27)/t13-/m0/s1
InChIKeyBPUUHVWIHRYQFH-ZDUSSCGKSA-N
XLogP2.53
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 55940434
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[3-(2-fluorophenoxy)propyl]propanamide
CID 24517742
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(7-methyloctyl)propanamide
CID 36618447
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]propanamide
CID 39393327
(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 37361314
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-methylcyclohexyl)oxyethyl]propanamide
CID 55939568
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119224998
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 24517360
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 24537324
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131
N-[4-[2-(4-methylphenoxy)ethylsulfamoyl]phenyl]acetamide
CID 2604521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 55940319) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCOc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide?
The InChIKey is BPUUHVWIHRYQFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-13(26-32(29,30)18-9-5-16(6-10-18)25-14(2)27)19(28)24-11-12-31-17-7-3-15(4-8-17)20(21,22)23/h3-10,13,26H,11-12H2,1-2H3,(H,24,28)(H,25,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide has a molecular weight of 473.47 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 55940319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).