N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide

C17H25FN4O2S — CID 30466407

IUPACN-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1
InChIInChI=1S/C17H25FN4O2S/c1-12-4-3-5-16(13(12)2)22-10-19-17(20-11-22)21-25(23,24)15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t12-,13-,16-/m1/s1
InChIKeyCBRVECYDAHLVGN-XJKCOSOUSA-N
MW368.48 g/mol
LogP2.10
Rot. Bonds3

About N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide

N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide (PubChem CID 30466407) has the molecular formula C17H25FN4O2S and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide
PubChem CID30466407
Molecular FormulaC17H25FN4O2S
Molecular Weight368.48 g/mol
Exact Mass368.17
IUPAC NameN-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1N1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1
InChIInChI=1S/C17H25FN4O2S/c1-12-4-3-5-16(13(12)2)22-10-19-17(20-11-22)21-25(23,24)15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t12-,13-,16-/m1/s1
InChIKeyCBRVECYDAHLVGN-XJKCOSOUSA-N
XLogP2.10
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide (CID 30466407) is N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide is C[C@@H]1[C@H](C)CCC[C@H]1N1CN=C(NS(=O)(=O)c2ccc(F)cc2)NC1.
What is the InChIKey of N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
The InChIKey is CBRVECYDAHLVGN-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H25FN4O2S/c1-12-4-3-5-16(13(12)2)22-10-19-17(20-11-22)21-25(23,24)15-8-6-14(18)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t12-,13-,16-/m1/s1.
What are the key properties of N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide?
N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide has a molecular weight of 368.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 30466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).