4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide

C18H18N6O4S — CID 46916277

IUPAC4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
InChIKeyNWXVSHBDWSMVNZ-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.26
Rot. Bonds8

About 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 46916277) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID46916277
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
InChIKeyNWXVSHBDWSMVNZ-UHFFFAOYSA-N
XLogP2.26
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 46916277) is 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is NWXVSHBDWSMVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23).
What are the key properties of 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 414.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 46916277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).