3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide

C9H17ClN6O2S — CID 80820182

IUPAC3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide
SMILESCCCNc1nc(Cl)nc(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C9H17ClN6O2S/c1-2-4-12-8-14-7(10)15-9(16-8)13-5-3-6-19(11,17)18/h2-6H2,1H3,(H2,11,17,18)(H2,12,13,14,15,16)
InChIKeyVUUWOCBAMKQJBW-UHFFFAOYSA-N
MW308.80 g/mol
LogP0.44
Rot. Bonds8

About 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide

3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide (PubChem CID 80820182) has the molecular formula C9H17ClN6O2S and a molecular weight of 308.80 g/mol. Its IUPAC name is 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide
PubChem CID80820182
Molecular FormulaC9H17ClN6O2S
Molecular Weight308.80 g/mol
Exact Mass308.08
IUPAC Name3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide
SMILESCCCNc1nc(Cl)nc(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C9H17ClN6O2S/c1-2-4-12-8-14-7(10)15-9(16-8)13-5-3-6-19(11,17)18/h2-6H2,1H3,(H2,11,17,18)(H2,12,13,14,15,16)
InChIKeyVUUWOCBAMKQJBW-UHFFFAOYSA-N
XLogP0.44
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
CID 62862604
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
6-chloro-2-N-(3-methoxypropyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80772028
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
N-butyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 139203727
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
6-chloro-2-N-(2,2-dimethylbutyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 103466661
4-chloro-6-methylsulfanyl-N-propyl-1,3,5-triazin-2-amine
CID 80886573
6-chloro-2-N,2-N-diethyl-4-N-(3-methylsulfonylpropyl)-1,3,5-triazine-2,4-diamine
CID 62863799
2-[3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propoxy]ethanol
CID 106311585
6-chloro-2-N-(4-propan-2-yloxybutyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 106014722
4-chloro-6-ethyl-N-propyl-1,3,5-triazin-2-amine
CID 118932882

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide (CID 80820182) is 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide is CCCNc1nc(Cl)nc(NCCCS(N)(=O)=O)n1.
What is the InChIKey of 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide?
The InChIKey is VUUWOCBAMKQJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN6O2S/c1-2-4-12-8-14-7(10)15-9(16-8)13-5-3-6-19(11,17)18/h2-6H2,1H3,(H2,11,17,18)(H2,12,13,14,15,16).
What are the key properties of 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide?
3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide has a molecular weight of 308.80 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 80820182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).