N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

C28H30N6O4S — CID 25177478

IUPACN-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCc1ccc(C)c(CNC(=O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIInChI=1S/C28H30N6O4S/c1-19-8-9-20(2)23(14-19)16-30-28(36)26(15-21-6-4-3-5-7-21)34-18-24(32-33-34)17-31-27(35)22-10-12-25(13-11-22)39(29,37)38/h3-14,18,26H,15-17H2,1-2H3,(H,30,36)(H,31,35)(H2,29,37,38)/t26-/m0/s1
InChIKeyHMNPFJZISDCKHC-SANMLTNESA-N
MW546.65 g/mol
LogP2.57
Rot. Bonds10

About N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 25177478) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
PubChem CID25177478
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC NameN-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCc1ccc(C)c(CNC(=O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIInChI=1S/C28H30N6O4S/c1-19-8-9-20(2)23(14-19)16-30-28(36)26(15-21-6-4-3-5-7-21)34-18-24(32-33-34)17-31-27(35)22-10-12-25(13-11-22)39(29,37)38/h3-14,18,26H,15-17H2,1-2H3,(H,30,36)(H,31,35)(H2,29,37,38)/t26-/m0/s1
InChIKeyHMNPFJZISDCKHC-SANMLTNESA-N
XLogP2.57
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (CID 25177478) is N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is Cc1ccc(C)c(CNC(=O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)c1.
What is the InChIKey of N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is HMNPFJZISDCKHC-SANMLTNESA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-19-8-9-20(2)23(14-19)16-30-28(36)26(15-21-6-4-3-5-7-21)34-18-24(32-33-34)17-31-27(35)22-10-12-25(13-11-22)39(29,37)38/h3-14,18,26H,15-17H2,1-2H3,(H,30,36)(H,31,35)(H2,29,37,38)/t26-/m0/s1.
What are the key properties of N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 546.65 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-1-[(2,5-dimethylphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 25177478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).