N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide

C15H23ClN6O4S — CID 134104247

IUPACN-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide
SMILESCC1(C)N=C(N)N=C(N)N1OCCCOc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C15H23ClN6O4S/c1-15(2)20-13(17)19-14(18)22(15)26-8-4-7-25-12-9-10(5-6-11(12)16)21-27(3,23)24/h5-6,9,21H,4,7-8H2,1-3H3,(H4,17,18,19,20)
InChIKeyRCDWBABRYHAVPY-UHFFFAOYSA-N
MW418.91 g/mol
LogP1.09
Rot. Bonds8

About N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide

N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide (PubChem CID 134104247) has the molecular formula C15H23ClN6O4S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide
PubChem CID134104247
Molecular FormulaC15H23ClN6O4S
Molecular Weight418.91 g/mol
Exact Mass418.12
IUPAC NameN-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide
SMILESCC1(C)N=C(N)N=C(N)N1OCCCOc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C15H23ClN6O4S/c1-15(2)20-13(17)19-14(18)22(15)26-8-4-7-25-12-9-10(5-6-11(12)16)21-27(3,23)24/h5-6,9,21H,4,7-8H2,1-3H3,(H4,17,18,19,20)
InChIKeyRCDWBABRYHAVPY-UHFFFAOYSA-N
XLogP1.09
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]-3-ethylurea
CID 134104245
1-[3-(2-chloro-4-fluorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 162664347
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390
1-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 115452464
2-amino-6-chloro-N-(4-chloro-3-methoxyphenyl)benzenesulfonamide
CID 107620731
N-[4-chloro-3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 62756131
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]methanesulfonamide
CID 1091853
2-chloro-5-(methanesulfonamido)-N-(3-methoxypropyl)benzamide
CID 53283791
N-[4-chloro-3-(2-methylpropylamino)phenyl]methanesulfonamide
CID 43708221

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide (CID 134104247) is N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide is CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(NS(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide?
The InChIKey is RCDWBABRYHAVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN6O4S/c1-15(2)20-13(17)19-14(18)22(15)26-8-4-7-25-12-9-10(5-6-11(12)16)21-27(3,23)24/h5-6,9,21H,4,7-8H2,1-3H3,(H4,17,18,19,20).
What are the key properties of N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide?
N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide has a molecular weight of 418.91 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 134104247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).