N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide

C21H28N6O3S — CID 59828197

IUPACN-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCNC(=O)c3cn(C)nn3)cccc12
InChIInChI=1S/C21H28N6O3S/c1-26(2)19-11-7-10-17-16(19)9-8-12-20(17)31(29,30)23-14-6-4-5-13-22-21(28)18-15-27(3)25-24-18/h7-12,15,23H,4-6,13-14H2,1-3H3,(H,22,28)
InChIKeyRBQNTGSPHUFNKW-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.91
Rot. Bonds10

About N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide

N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide (PubChem CID 59828197) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
PubChem CID59828197
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCNC(=O)c3cn(C)nn3)cccc12
InChIInChI=1S/C21H28N6O3S/c1-26(2)19-11-7-10-17-16(19)9-8-12-20(17)31(29,30)23-14-6-4-5-13-22-21(28)18-15-27(3)25-24-18/h7-12,15,23H,4-6,13-14H2,1-3H3,(H,22,28)
InChIKeyRBQNTGSPHUFNKW-UHFFFAOYSA-N
XLogP1.91
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide (CID 59828197) is N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCCNC(=O)c3cn(C)nn3)cccc12.
What is the InChIKey of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide?
The InChIKey is RBQNTGSPHUFNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-26(2)19-11-7-10-17-16(19)9-8-12-20(17)31(29,30)23-14-6-4-5-13-22-21(28)18-15-27(3)25-24-18/h7-12,15,23H,4-6,13-14H2,1-3H3,(H,22,28).
What are the key properties of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide?
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 59828197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).