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

C9H16ClN5O3S — CID 62862604

IUPAC3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
SMILESCCCOc1nc(Cl)nc(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C9H16ClN5O3S/c1-2-5-18-9-14-7(10)13-8(15-9)12-4-3-6-19(11,16)17/h2-6H2,1H3,(H2,11,16,17)(H,12,13,14,15)
InChIKeyBVXFYGKZDZXZST-UHFFFAOYSA-N
MW309.78 g/mol
LogP0.40
Rot. Bonds8

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

3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide (PubChem CID 62862604) has the molecular formula C9H16ClN5O3S and a molecular weight of 309.78 g/mol. Its IUPAC name is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
PubChem CID62862604
Molecular FormulaC9H16ClN5O3S
Molecular Weight309.78 g/mol
Exact Mass309.07
IUPAC Name3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
SMILESCCCOc1nc(Cl)nc(NCCCS(N)(=O)=O)n1
InChIInChI=1S/C9H16ClN5O3S/c1-2-5-18-9-14-7(10)13-8(15-9)12-4-3-6-19(11,16)17/h2-6H2,1H3,(H2,11,16,17)(H,12,13,14,15)
InChIKeyBVXFYGKZDZXZST-UHFFFAOYSA-N
XLogP0.40
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 50.40
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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Related Compounds

3-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]propane-1-sulfonamide
CID 80820182
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-N,N-dimethylethanesulfonamide
CID 106341615
N-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62862613
2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]amino]ethanesulfonamide
CID 80787478
6-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]hexan-1-ol
CID 114009389
2-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]ethyl carbamate
CID 83204945
4-chloro-N-pent-4-ynyl-6-propoxy-1,3,5-triazin-2-amine
CID 106223061
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-N-propylpropanamide
CID 62863465
N-[3-[(4-hydrazinyl-6-propoxy-1,3,5-triazin-2-yl)amino]propyl]methanesulfonamide
CID 106332444
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-2,2-dimethylpropanamide
CID 106279495
4-chloro-N-(2-methoxy-2-methylpropyl)-6-propoxy-1,3,5-triazin-2-amine
CID 104764536
2-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]oxy]ethanol
CID 80860791

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide (CID 62862604) is 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide is CCCOc1nc(Cl)nc(NCCCS(N)(=O)=O)n1.
What is the InChIKey of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
The InChIKey is BVXFYGKZDZXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O3S/c1-2-5-18-9-14-7(10)13-8(15-9)12-4-3-6-19(11,16)17/h2-6H2,1H3,(H2,11,16,17)(H,12,13,14,15).
What are the key properties of 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide has a molecular weight of 309.78 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 62862604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).