(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

C21H26F3N3O3S — CID 40896299

IUPAC(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-14(2)26-31(29,30)19-11-9-18(10-12-19)25-20(28)15(3)27(4)13-16-5-7-17(8-6-16)21(22,23)24/h5-12,14-15,26H,13H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyBNAKFQUDEQETRU-HNNXBMFYSA-N
MW457.52 g/mol
LogP3.85
Rot. Bonds8

About (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 40896299) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
PubChem CID40896299
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-14(2)26-31(29,30)19-11-9-18(10-12-19)25-20(28)15(3)27(4)13-16-5-7-17(8-6-16)21(22,23)24/h5-12,14-15,26H,13H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyBNAKFQUDEQETRU-HNNXBMFYSA-N
XLogP3.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356865
(2R)-2-[benzyl(methyl)amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356689
2-[(3-chlorophenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 42893690
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42911485
(2R)-2-[(3-methoxyphenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356827
2-[(2-chlorophenyl)methyl-methylamino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55361761
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8517596
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 17454282
3-(propan-2-ylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26698538
N-(2,5-dimethoxyphenyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 51171449
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide (CID 40896299) is (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is BNAKFQUDEQETRU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-14(2)26-31(29,30)19-11-9-18(10-12-19)25-20(28)15(3)27(4)13-16-5-7-17(8-6-16)21(22,23)24/h5-12,14-15,26H,13H2,1-4H3,(H,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 457.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 40896299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).