sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate

C12H15N4NaO4S — CID 23673980

IUPACsodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate
SMILESCc1ccc(S(=O)(=O)NC2=NCN(CC(=O)[O-])CN2)cc1.[Na+]
InChIInChI=1S/C12H16N4O4S.Na/c1-9-2-4-10(5-3-9)21(19,20)15-12-13-7-16(8-14-12)6-11(17)18;/h2-5H,6-8H2,1H3,(H,17,18)(H2,13,14,15);/q;+1/p-1
InChIKeyBLUQERYBICWRJG-UHFFFAOYSA-M
MW334.33 g/mol
LogP-4.80
Rot. Bonds4

About sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate

sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate (PubChem CID 23673980) has the molecular formula C12H15N4NaO4S and a molecular weight of 334.33 g/mol. Its IUPAC name is sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate
PubChem CID23673980
Molecular FormulaC12H15N4NaO4S
Molecular Weight334.33 g/mol
Exact Mass334.07
IUPAC Namesodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate
SMILESCc1ccc(S(=O)(=O)NC2=NCN(CC(=O)[O-])CN2)cc1.[Na+]
InChIInChI=1S/C12H16N4O4S.Na/c1-9-2-4-10(5-3-9)21(19,20)15-12-13-7-16(8-14-12)6-11(17)18;/h2-5H,6-8H2,1H3,(H,17,18)(H2,13,14,15);/q;+1/p-1
InChIKeyBLUQERYBICWRJG-UHFFFAOYSA-M
XLogP-4.80
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-4.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-methyl-N-[3-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 7339712
N-(3-cycloheptyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
CID 7339714
N-[3-(2,3-dimethylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylbenzenesulfonamide
CID 17336978
2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetic acid;5-methyl-2-phenyl-4-[(2,4,6-tribromophenyl)iminomethyl]-1H-pyrazole-3-thione
CID 136639904
4-chloro-N-[3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 124797704
2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate
CID 4119990
4-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)benzenesulfonamide
CID 132523995
N-[3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide
CID 124907507
methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate
CID 25040669
4-methyl-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3899892

Frequently Asked Questions

What is the IUPAC name of sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate?
The IUPAC name of sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate (CID 23673980) is sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate.
What is the SMILES notation for sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate?
The canonical SMILES for sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate is Cc1ccc(S(=O)(=O)NC2=NCN(CC(=O)[O-])CN2)cc1.[Na+].
What is the InChIKey of sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate?
The InChIKey is BLUQERYBICWRJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N4O4S.Na/c1-9-2-4-10(5-3-9)21(19,20)15-12-13-7-16(8-14-12)6-11(17)18;/h2-5H,6-8H2,1H3,(H,17,18)(H2,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate?
sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate has a molecular weight of 334.33 g/mol, XLogP of -4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate is sourced from PubChem (CID 23673980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).