7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

C18H33N7O3S — CID 45271209

IUPAC7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NCCCNCCCCNCCCN)c2nonc12
InChIInChI=1S/C18H33N7O3S/c1-25(2)29(26,27)16-8-7-15(17-18(16)24-28-23-17)22-14-6-13-21-11-4-3-10-20-12-5-9-19/h7-8,20-22H,3-6,9-14,19H2,1-2H3
InChIKeyMLIIFECPJZCAMR-UHFFFAOYSA-N
MW427.58 g/mol
LogP0.58
Rot. Bonds15

About 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 45271209) has the molecular formula C18H33N7O3S and a molecular weight of 427.58 g/mol. Its IUPAC name is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID45271209
Molecular FormulaC18H33N7O3S
Molecular Weight427.58 g/mol
Exact Mass427.24
IUPAC Name7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NCCCNCCCCNCCCN)c2nonc12
InChIInChI=1S/C18H33N7O3S/c1-25(2)29(26,27)16-8-7-15(17-18(16)24-28-23-17)22-14-6-13-21-11-4-3-10-20-12-5-9-19/h7-8,20-22H,3-6,9-14,19H2,1-2H3
InChIKeyMLIIFECPJZCAMR-UHFFFAOYSA-N
XLogP0.58
TPSA138.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide (CID 45271209) is 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide is CN(C)S(=O)(=O)c1ccc(NCCCNCCCCNCCCN)c2nonc12.
What is the InChIKey of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is MLIIFECPJZCAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O3S/c1-25(2)29(26,27)16-8-7-15(17-18(16)24-28-23-17)22-14-6-13-21-11-4-3-10-20-12-5-9-19/h7-8,20-22H,3-6,9-14,19H2,1-2H3.
What are the key properties of 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide?
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 427.58 g/mol, XLogP of 0.58, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 45271209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).