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

C19H21N5O6S — CID 2174649

IUPAC2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1
InChIInChI=1S/C19H21N5O6S/c1-14-2-8-17(9-3-14)31(28,29)22-19-20-12-23(13-21-19)10-11-30-18(25)15-4-6-16(7-5-15)24(26)27/h2-9H,10-13H2,1H3,(H2,20,21,22)
InChIKeyMWFHOPOOFHCROR-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.21
Rot. Bonds7

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

2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate (PubChem CID 2174649) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate
PubChem CID2174649
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1
InChIInChI=1S/C19H21N5O6S/c1-14-2-8-17(9-3-14)31(28,29)22-19-20-12-23(13-21-19)10-11-30-18(25)15-4-6-16(7-5-15)24(26)27/h2-9H,10-13H2,1H3,(H2,20,21,22)
InChIKeyMWFHOPOOFHCROR-UHFFFAOYSA-N
XLogP1.21
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
(4-Nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 2861159
5,5-Dimethyl-1-tosylpiperidin-3-yl 4-nitrobenzoate
CID 132276736
[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
CID 139093469
[(Z)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-1-phenylethenyl] 4-nitrobenzoate
CID 139148362
[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl 4-nitrobenzoate
CID 139193987
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-nitrobenzoate
CID 139224222
[2-(3-Methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224224
[1-(3-Methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224225
[2-(2-Methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224226
[1-(2-Methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224227
[1-(4-Methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224228

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate (CID 2174649) is 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate is Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1.
What is the InChIKey of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate?
The InChIKey is MWFHOPOOFHCROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-14-2-8-17(9-3-14)31(28,29)22-19-20-12-23(13-21-19)10-11-30-18(25)15-4-6-16(7-5-15)24(26)27/h2-9H,10-13H2,1H3,(H2,20,21,22).
What are the key properties of 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate?
2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate has a molecular weight of 447.47 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methylphenyl)sulfonylamino]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 2174649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).