(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C20H23N5O3S — CID 59552403

IUPAC(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@H](C(=O)NCc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H23N5O3S/c1-14(2)19(20(26)22-12-15-6-4-3-5-7-15)25-13-18(23-24-25)16-8-10-17(11-9-16)29(21,27)28/h3-11,13-14,19H,12H2,1-2H3,(H,22,26)(H2,21,27,28)/t19-/m1/s1
InChIKeyCLDCKQULJFYRJV-LJQANCHMSA-N
MW413.50 g/mol
LogP2.11
Rot. Bonds7

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

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 59552403) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID59552403
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@H](C(=O)NCc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H23N5O3S/c1-14(2)19(20(26)22-12-15-6-4-3-5-7-15)25-13-18(23-24-25)16-8-10-17(11-9-16)29(21,27)28/h3-11,13-14,19H,12H2,1-2H3,(H,22,26)(H2,21,27,28)/t19-/m1/s1
InChIKeyCLDCKQULJFYRJV-LJQANCHMSA-N
XLogP2.11
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-4-(1-(1-(3-aza-bicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl)-1H-1,2,3-triazol-4-yl)benzenesulfonamide
CID 44585903
(2R)-2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethyl-(4-methylphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 73292873
4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide
CID 155510806
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 155521368
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155531034
(2R)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-(2-thiophen-3-ylethyl)propanamide
CID 155554455
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-sulfamoylbenzamide
CID 53377643
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide
CID 53377752
N-[6-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-1-benzyl-2,4-dioxopyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 154572774
4-(dimethylsulfamoyl)-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4172772
4-[2-[4-(4-Fluorophenyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 71723310
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-6-(4-phenyltriazol-1-yl)hexanamide
CID 155532469

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 59552403) is (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is CC(C)[C@H](C(=O)NCc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is CLDCKQULJFYRJV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-14(2)19(20(26)22-12-15-6-4-3-5-7-15)25-13-18(23-24-25)16-8-10-17(11-9-16)29(21,27)28/h3-11,13-14,19H,12H2,1-2H3,(H,22,26)(H2,21,27,28)/t19-/m1/s1.
What are the key properties of (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 413.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 59552403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).