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

C14H18ClFN6O2S — CID 121137922

IUPACN-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCN(C)c1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N(C)C)n1
InChIInChI=1S/C14H18ClFN6O2S/c1-21(2)13-18-12(19-14(20-13)22(3)4)8-17-25(23,24)9-5-6-11(16)10(15)7-9/h5-7,17H,8H2,1-4H3
InChIKeyMULDTXDHCRFEQY-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.27
Rot. Bonds6

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

N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 121137922) has the molecular formula C14H18ClFN6O2S and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID121137922
Molecular FormulaC14H18ClFN6O2S
Molecular Weight388.86 g/mol
Exact Mass388.09
IUPAC NameN-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCN(C)c1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N(C)C)n1
InChIInChI=1S/C14H18ClFN6O2S/c1-21(2)13-18-12(19-14(20-13)22(3)4)8-17-25(23,24)9-5-6-11(16)10(15)7-9/h5-7,17H,8H2,1-4H3
InChIKeyMULDTXDHCRFEQY-UHFFFAOYSA-N
XLogP1.27
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide (CID 121137922) is N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide is CN(C)c1nc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc(N(C)C)n1.
What is the InChIKey of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is MULDTXDHCRFEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN6O2S/c1-21(2)13-18-12(19-14(20-13)22(3)4)8-17-25(23,24)9-5-6-11(16)10(15)7-9/h5-7,17H,8H2,1-4H3.
What are the key properties of N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 388.86 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 121137922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).