N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C21H24FN5O3S — CID 68763581

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCc1ccc(CNC(=O)C(C(C)C)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-13(2)20(21(28)24-11-15-5-4-14(3)18(22)10-15)27-12-19(25-26-27)16-6-8-17(9-7-16)31(23,29)30/h4-10,12-13,20H,11H2,1-3H3,(H,24,28)(H2,23,29,30)
InChIKeyBXLDRCHBNKOKRR-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.55
Rot. Bonds7

About N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 68763581) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID68763581
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCc1ccc(CNC(=O)C(C(C)C)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-13(2)20(21(28)24-11-15-5-4-14(3)18(22)10-15)27-12-19(25-26-27)16-6-8-17(9-7-16)31(23,29)30/h4-10,12-13,20H,11H2,1-3H3,(H,24,28)(H2,23,29,30)
InChIKeyBXLDRCHBNKOKRR-UHFFFAOYSA-N
XLogP2.55
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 57463927
(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
(2R)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 177374292
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111846603
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
CID 174607670
2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 76893522
N-[[1-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59621002
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 68763581) is N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is Cc1ccc(CNC(=O)C(C(C)C)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is BXLDRCHBNKOKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-13(2)20(21(28)24-11-15-5-4-14(3)18(22)10-15)27-12-19(25-26-27)16-6-8-17(9-7-16)31(23,29)30/h4-10,12-13,20H,11H2,1-3H3,(H,24,28)(H2,23,29,30).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 445.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 68763581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).