(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate

C17H15N7O6S — CID 55443815

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H15N7O6S/c18-16-20-14(21-17(19)22-16)9-30-15(25)12-6-1-2-7-13(12)23-31(28,29)11-5-3-4-10(8-11)24(26)27/h1-8,23H,9H2,(H4,18,19,20,21,22)
InChIKeyIARTVUDIESJYDO-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.10
Rot. Bonds7

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 55443815) has the molecular formula C17H15N7O6S and a molecular weight of 445.42 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID55443815
Molecular FormulaC17H15N7O6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESNc1nc(N)nc(COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H15N7O6S/c18-16-20-14(21-17(19)22-16)9-30-15(25)12-6-1-2-7-13(12)23-31(28,29)11-5-3-4-10(8-11)24(26)27/h1-8,23H,9H2,(H4,18,19,20,21,22)
InChIKeyIARTVUDIESJYDO-UHFFFAOYSA-N
XLogP1.10
TPSA206.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 34137926
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
CID 4784542
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044
2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 56509825
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 55443815) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate is Nc1nc(N)nc(COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is IARTVUDIESJYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O6S/c18-16-20-14(21-17(19)22-16)9-30-15(25)12-6-1-2-7-13(12)23-31(28,29)11-5-3-4-10(8-11)24(26)27/h1-8,23H,9H2,(H4,18,19,20,21,22).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 445.42 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55443815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).