(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C21H22F3N5O3S — CID 57463927

IUPAC(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C21H22F3N5O3S/c1-13(2)19(20(30)26-11-14-3-7-16(8-4-14)21(22,23)24)29-12-18(27-28-29)15-5-9-17(10-6-15)33(25,31)32/h3-10,12-13,19H,11H2,1-2H3,(H,26,30)(H2,25,31,32)/t19-/m0/s1
InChIKeyURNIMZUFLGDSRX-IBGZPJMESA-N
MW481.50 g/mol
LogP3.12
Rot. Bonds7

About (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 57463927) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID57463927
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C21H22F3N5O3S/c1-13(2)19(20(30)26-11-14-3-7-16(8-4-14)21(22,23)24)29-12-18(27-28-29)15-5-9-17(10-6-15)33(25,31)32/h3-10,12-13,19H,11H2,1-2H3,(H,26,30)(H2,25,31,32)/t19-/m0/s1
InChIKeyURNIMZUFLGDSRX-IBGZPJMESA-N
XLogP3.12
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 68763581
(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 126549640
tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 123538130
2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide
CID 57479990
N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
(2R)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 177374292
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
N-[[1-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59621002
2-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl 4-sulfamoylbenzoate
CID 171342716
N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177651
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 57463927) is (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CC(C)[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is URNIMZUFLGDSRX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-13(2)19(20(30)26-11-14-3-7-16(8-4-14)21(22,23)24)29-12-18(27-28-29)15-5-9-17(10-6-15)33(25,31)32/h3-10,12-13,19H,11H2,1-2H3,(H,26,30)(H2,25,31,32)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 481.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 57463927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).