(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide

C21H25F3N2O5S — CID 55940434

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2ccc(C(F)(F)F)cc2)C(C)C)cc1
InChIInChI=1S/C21H25F3N2O5S/c1-14(2)19(26-32(28,29)18-10-8-16(30-3)9-11-18)20(27)25-12-13-31-17-6-4-15(5-7-17)21(22,23)24/h4-11,14,19,26H,12-13H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyGGBOWLNROPKVSC-IBGZPJMESA-N
MW474.50 g/mol
LogP3.21
Rot. Bonds10

About (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide (PubChem CID 55940434) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
PubChem CID55940434
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2ccc(C(F)(F)F)cc2)C(C)C)cc1
InChIInChI=1S/C21H25F3N2O5S/c1-14(2)19(26-32(28,29)18-10-8-16(30-3)9-11-18)20(27)25-12-13-31-17-6-4-15(5-7-17)21(22,23)24/h4-11,14,19,26H,12-13H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyGGBOWLNROPKVSC-IBGZPJMESA-N
XLogP3.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.21
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

(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 35093926
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55940319
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
(2R)-N-hydroxy-3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 6539665
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
methyl 2-[4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenoxy]acetate
CID 55940508
(2S)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 55941312
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119536771
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 29261446
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 24625428
2-[(4-methoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 5026363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide (CID 55940434) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2ccc(C(F)(F)F)cc2)C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
The InChIKey is GGBOWLNROPKVSC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c1-14(2)19(26-32(28,29)18-10-8-16(30-3)9-11-18)20(27)25-12-13-31-17-6-4-15(5-7-17)21(22,23)24/h4-11,14,19,26H,12-13H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide has a molecular weight of 474.50 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 55940434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).