N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

C20H35N9O2S — CID 58708521

IUPACN-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCN(C)CCCNc1nc(NCCCN(C)C)nc(Nc2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H35N9O2S/c1-28(2)14-6-12-21-18-24-19(22-13-7-15-29(3)4)26-20(25-18)23-16-8-10-17(11-9-16)27-32(5,30)31/h8-11,27H,6-7,12-15H2,1-5H3,(H3,21,22,23,24,25,26)
InChIKeyOSQMEEHRFRTDKP-UHFFFAOYSA-N
MW465.63 g/mol
LogP1.71
Rot. Bonds14

About N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide

N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 58708521) has the molecular formula C20H35N9O2S and a molecular weight of 465.63 g/mol. Its IUPAC name is N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID58708521
Molecular FormulaC20H35N9O2S
Molecular Weight465.63 g/mol
Exact Mass465.26
IUPAC NameN-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide
SMILESCN(C)CCCNc1nc(NCCCN(C)C)nc(Nc2ccc(NS(C)(=O)=O)cc2)n1
InChIInChI=1S/C20H35N9O2S/c1-28(2)14-6-12-21-18-24-19(22-13-7-15-29(3)4)26-20(25-18)23-16-8-10-17(11-9-16)27-32(5,30)31/h8-11,27H,6-7,12-15H2,1-5H3,(H3,21,22,23,24,25,26)
InChIKeyOSQMEEHRFRTDKP-UHFFFAOYSA-N
XLogP1.71
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N,N,N',N'-Tetramethyl-N''-phenyl-[1,3,5]triazine-2,4,6-triamine
CID 1090715
4-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 11688636
4-(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395149
4-(4,6-Bis-propylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399335
4-(4,6-Bis-isopropylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399371
4-(4,6-Bis-butylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399437
4-[4,6-Bis-(2-diethylamino-ethylamino)-[1,3,5]triazin-2-ylamino]-benzenesulfonamide
CID 44399459
4-(4,6-Bis-diethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399499
4-[4,6-Bis-(methyl-propyl-amino)-[1,3,5]triazin-2-ylamino]-benzenesulfonamide
CID 44399501
4-[[4,6-Bis(3-aminopropylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 76321688
4-[[4-(3-Aminopropylamino)-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 76321689
[4-[[4-Amino-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]-trimethylazanium
CID 76333720

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide (CID 58708521) is N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is CN(C)CCCNc1nc(NCCCN(C)C)nc(Nc2ccc(NS(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is OSQMEEHRFRTDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N9O2S/c1-28(2)14-6-12-21-18-24-19(22-13-7-15-29(3)4)26-20(25-18)23-16-8-10-17(11-9-16)27-32(5,30)31/h8-11,27H,6-7,12-15H2,1-5H3,(H3,21,22,23,24,25,26).
What are the key properties of N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide?
N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 465.63 g/mol, XLogP of 1.71, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58708521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).