4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide

C18H27ClN4O2S — CID 124797704

IUPAC4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
SMILESC[C@@H]1[C@H](CN2CN=C(NS(=O)(=O)c3ccc(Cl)cc3)NC2)CCC[C@H]1C
InChIInChI=1S/C18H27ClN4O2S/c1-13-4-3-5-15(14(13)2)10-23-11-20-18(21-12-23)22-26(24,25)17-8-6-16(19)7-9-17/h6-9,13-15H,3-5,10-12H2,1-2H3,(H2,20,21,22)/t13-,14+,15+/m1/s1
InChIKeyZPGJLPMCWHFEBI-ILXRZTDVSA-N
MW398.96 g/mol
LogP2.87
Rot. Bonds4

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

4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide (PubChem CID 124797704) has the molecular formula C18H27ClN4O2S and a molecular weight of 398.96 g/mol. Its IUPAC name is 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
PubChem CID124797704
Molecular FormulaC18H27ClN4O2S
Molecular Weight398.96 g/mol
Exact Mass398.15
IUPAC Name4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
SMILESC[C@@H]1[C@H](CN2CN=C(NS(=O)(=O)c3ccc(Cl)cc3)NC2)CCC[C@H]1C
InChIInChI=1S/C18H27ClN4O2S/c1-13-4-3-5-15(14(13)2)10-23-11-20-18(21-12-23)22-26(24,25)17-8-6-16(19)7-9-17/h6-9,13-15H,3-5,10-12H2,1-2H3,(H2,20,21,22)/t13-,14+,15+/m1/s1
InChIKeyZPGJLPMCWHFEBI-ILXRZTDVSA-N
XLogP2.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[3-(2-methoxyethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 25252188
N-[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 38021271
N-[3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 124907507
N-[3-(2,3-dimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylbenzenesulfonamide
CID 17336978
4-chloro-N-[3-[(2-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 38021628
4-methyl-N-[3-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 7339712
N-(3-ethyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
CID 3450959
N-[3-[2-(dimethylamino)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylbenzenesulfonamide
CID 38021503
sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate
CID 23673980
N-(3-cycloheptyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
CID 7339714
4-fluoro-N-[3-(3-morpholin-4-ylpropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 30466430
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide (CID 124797704) is 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide is C[C@@H]1[C@H](CN2CN=C(NS(=O)(=O)c3ccc(Cl)cc3)NC2)CCC[C@H]1C.
What is the InChIKey of 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
The InChIKey is ZPGJLPMCWHFEBI-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H27ClN4O2S/c1-13-4-3-5-15(14(13)2)10-23-11-20-18(21-12-23)22-26(24,25)17-8-6-16(19)7-9-17/h6-9,13-15H,3-5,10-12H2,1-2H3,(H2,20,21,22)/t13-,14+,15+/m1/s1.
What are the key properties of 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide?
4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide has a molecular weight of 398.96 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 124797704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).