3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide

C16H20ClFN6O2S — CID 122254366

IUPAC3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N2CCCC2)n1
InChIInChI=1S/C16H20ClFN6O2S/c1-23(2)15-20-14(21-16(22-15)24-7-3-4-8-24)10-19-27(25,26)11-5-6-13(18)12(17)9-11/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyZNPBHBBHUUWUQS-UHFFFAOYSA-N
MW414.89 g/mol
LogP1.81
Rot. Bonds6

About 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 122254366) has the molecular formula C16H20ClFN6O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID122254366
Molecular FormulaC16H20ClFN6O2S
Molecular Weight414.89 g/mol
Exact Mass414.10
IUPAC Name3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N2CCCC2)n1
InChIInChI=1S/C16H20ClFN6O2S/c1-23(2)15-20-14(21-16(22-15)24-7-3-4-8-24)10-19-27(25,26)11-5-6-13(18)12(17)9-11/h5-6,9,19H,3-4,7-8,10H2,1-2H3
InChIKeyZNPBHBBHUUWUQS-UHFFFAOYSA-N
XLogP1.81
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide (CID 122254366) is 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide is CN(C)c1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N2CCCC2)n1.
What is the InChIKey of 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is ZNPBHBBHUUWUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O2S/c1-23(2)15-20-14(21-16(22-15)24-7-3-4-8-24)10-19-27(25,26)11-5-6-13(18)12(17)9-11/h5-6,9,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 414.89 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122254366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).