2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate

C19H23N4O4S+ — CID 4119990

IUPAC2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate
SMILESCc1ccc(S(=O)(=O)NC2=NC[NH+](CCOC(=O)c3ccccc3)CN2)cc1
InChIInChI=1S/C19H22N4O4S/c1-15-7-9-17(10-8-15)28(25,26)22-19-20-13-23(14-21-19)11-12-27-18(24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22)/p+1
InChIKeyGEFUEZFPBVDOQE-UHFFFAOYSA-O
MW403.48 g/mol
LogP-0.11
Rot. Bonds6

About 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate

2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate (PubChem CID 4119990) has the molecular formula C19H23N4O4S+ and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate
PubChem CID4119990
Molecular FormulaC19H23N4O4S+
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate
SMILESCc1ccc(S(=O)(=O)NC2=NC[NH+](CCOC(=O)c3ccccc3)CN2)cc1
InChIInChI=1S/C19H22N4O4S/c1-15-7-9-17(10-8-15)28(25,26)22-19-20-13-23(14-21-19)11-12-27-18(24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22)/p+1
InChIKeyGEFUEZFPBVDOQE-UHFFFAOYSA-O
XLogP-0.11
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate with MolForge

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Related Compounds

phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511993
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
CID 2405740
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
[3-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-hydroxybenzoate
CID 4843468
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
sodium 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]acetate
CID 23673980
[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
CID 150106631
methyl (2R)-4-[(5R)-2-[(4-methylphenyl)sulfonylamino]-4,5-dihydro-1H-imidazol-5-yl]-2-phenylbutanoate
CID 132600672
N-(3-ethyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)-4-methylbenzenesulfonamide
CID 3450959

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate?
The IUPAC name of 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate (CID 4119990) is 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate.
What is the SMILES notation for 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate?
The canonical SMILES for 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate is Cc1ccc(S(=O)(=O)NC2=NC[NH+](CCOC(=O)c3ccccc3)CN2)cc1.
What is the InChIKey of 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate?
The InChIKey is GEFUEZFPBVDOQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O4S/c1-15-7-9-17(10-8-15)28(25,26)22-19-20-13-23(14-21-19)11-12-27-18(24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22)/p+1.
What are the key properties of 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate?
2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate has a molecular weight of 403.48 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-3-yl]ethyl benzoate is sourced from PubChem (CID 4119990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).