N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

C22H24F2N6O4S — CID 59552417

IUPACN-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCC(C)C(C(=O)NCc1cc(F)ccc1F)n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C22H24F2N6O4S/c1-13(2)20(22(32)26-10-15-9-16(23)5-8-19(15)24)30-12-17(28-29-30)11-27-21(31)14-3-6-18(7-4-14)35(25,33)34/h3-9,12-13,20H,10-11H2,1-2H3,(H,26,32)(H,27,31)(H2,25,33,34)
InChIKeyXPBDYASZSXGCFE-UHFFFAOYSA-N
MW506.54 g/mol
LogP1.65
Rot. Bonds9

About N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 59552417) has the molecular formula C22H24F2N6O4S and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
PubChem CID59552417
Molecular FormulaC22H24F2N6O4S
Molecular Weight506.54 g/mol
Exact Mass506.15
IUPAC NameN-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCC(C)C(C(=O)NCc1cc(F)ccc1F)n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C22H24F2N6O4S/c1-13(2)20(22(32)26-10-15-9-16(23)5-8-19(15)24)30-12-17(28-29-30)11-27-21(31)14-3-6-18(7-4-14)35(25,33)34/h3-9,12-13,20H,10-11H2,1-2H3,(H,26,32)(H,27,31)(H2,25,33,34)
InChIKeyXPBDYASZSXGCFE-UHFFFAOYSA-N
XLogP1.65
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 155521368
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
4-[[(2S)-3-[(2R)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
CID 145979040
4-[[(2S)-3-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
CID 145982930
4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
CID 155523271
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 168280187
N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
4-[(4-fluorophenyl)sulfonylamino]-N-[[1-[4-[(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-2,4-dioxothiolan-3-yl]butyl]triazol-4-yl]methyl]benzamide
CID 71468994

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (CID 59552417) is N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is CC(C)C(C(=O)NCc1cc(F)ccc1F)n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is XPBDYASZSXGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O4S/c1-13(2)20(22(32)26-10-15-9-16(23)5-8-19(15)24)30-12-17(28-29-30)11-27-21(31)14-3-6-18(7-4-14)35(25,33)34/h3-9,12-13,20H,10-11H2,1-2H3,(H,26,32)(H,27,31)(H2,25,33,34).
What are the key properties of N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 506.54 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 59552417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).