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

C13H15ClFN5O3S — CID 122253049

IUPAC3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCOc1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N(C)C)n1
InChIInChI=1S/C13H15ClFN5O3S/c1-20(2)12-17-11(18-13(19-12)23-3)7-16-24(21,22)8-4-5-10(15)9(14)6-8/h4-6,16H,7H2,1-3H3
InChIKeyBFUGSGKDESOFFK-UHFFFAOYSA-N
MW375.81 g/mol
LogP1.22
Rot. Bonds6

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

3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 122253049) has the molecular formula C13H15ClFN5O3S and a molecular weight of 375.81 g/mol. Its IUPAC name is 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID122253049
Molecular FormulaC13H15ClFN5O3S
Molecular Weight375.81 g/mol
Exact Mass375.06
IUPAC Name3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCOc1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N(C)C)n1
InChIInChI=1S/C13H15ClFN5O3S/c1-20(2)12-17-11(18-13(19-12)23-3)7-16-24(21,22)8-4-5-10(15)9(14)6-8/h4-6,16H,7H2,1-3H3
InChIKeyBFUGSGKDESOFFK-UHFFFAOYSA-N
XLogP1.22
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.22
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-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide (CID 122253049) is 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide is COc1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N(C)C)n1.
What is the InChIKey of 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is BFUGSGKDESOFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5O3S/c1-20(2)12-17-11(18-13(19-12)23-3)7-16-24(21,22)8-4-5-10(15)9(14)6-8/h4-6,16H,7H2,1-3H3.
What are the key properties of 3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 375.81 g/mol, XLogP of 1.22, 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-methoxy-1,3,5-triazin-2-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122253049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).