N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C17H16N6O4S — CID 53328229

IUPACN-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)c1
InChIInChI=1S/C17H16N6O4S/c1-18-28(26,27)15-7-3-5-13(9-15)22-17-10-16(19-11-20-17)21-12-4-2-6-14(8-12)23(24)25/h2-11,18H,1H3,(H2,19,20,21,22)
InChIKeyVGQHMTSLJFXLBO-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.78
Rot. Bonds7

About N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53328229) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID53328229
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC NameN-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)c1
InChIInChI=1S/C17H16N6O4S/c1-18-28(26,27)15-7-3-5-13(9-15)22-17-10-16(19-11-20-17)21-12-4-2-6-14(8-12)23(24)25/h2-11,18H,1H3,(H2,19,20,21,22)
InChIKeyVGQHMTSLJFXLBO-UHFFFAOYSA-N
XLogP2.78
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.78
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 N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 53328229) is N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is VGQHMTSLJFXLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-18-28(26,27)15-7-3-5-13(9-15)22-17-10-16(19-11-20-17)21-12-4-2-6-14(8-12)23(24)25/h2-11,18H,1H3,(H2,19,20,21,22).
What are the key properties of N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(3-nitroanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53328229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).