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

C10H17ClN6O2S — CID 62862956

IUPAC3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C10H17ClN6O2S/c11-8-14-9(13-4-3-7-20(12,18)19)16-10(15-8)17-5-1-2-6-17/h1-7H2,(H2,12,18,19)(H,13,14,15,16)
InChIKeyXJTJMKIHRNZBKM-UHFFFAOYSA-N
MW320.81 g/mol
LogP0.22
Rot. Bonds6

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

3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide (PubChem CID 62862956) has the molecular formula C10H17ClN6O2S and a molecular weight of 320.81 g/mol. Its IUPAC name is 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
PubChem CID62862956
Molecular FormulaC10H17ClN6O2S
Molecular Weight320.81 g/mol
Exact Mass320.08
IUPAC Name3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C10H17ClN6O2S/c11-8-14-9(13-4-3-7-20(12,18)19)16-10(15-8)17-5-1-2-6-17/h1-7H2,(H2,12,18,19)(H,13,14,15,16)
InChIKeyXJTJMKIHRNZBKM-UHFFFAOYSA-N
XLogP0.22
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 50.22
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide (CID 62862956) is 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
The InChIKey is XJTJMKIHRNZBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN6O2S/c11-8-14-9(13-4-3-7-20(12,18)19)16-10(15-8)17-5-1-2-6-17/h1-7H2,(H2,12,18,19)(H,13,14,15,16).
What are the key properties of 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide?
3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide has a molecular weight of 320.81 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 62862956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).