3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C17H16N6O4S — CID 118514069

IUPAC3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1cccc([N+](=O)[O-])c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C17H16N6O4S/c1-22(13-5-3-6-14(11-13)23(24)25)16-8-9-19-17(21-16)20-12-4-2-7-15(10-12)28(18,26)27/h2-11H,1H3,(H2,18,26,27)(H,19,20,21)
InChIKeyMOENZHZEOIMSSC-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.54
Rot. Bonds6

About 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 118514069) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID118514069
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1cccc([N+](=O)[O-])c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C17H16N6O4S/c1-22(13-5-3-6-14(11-13)23(24)25)16-8-9-19-17(21-16)20-12-4-2-7-15(10-12)28(18,26)27/h2-11H,1H3,(H2,18,26,27)(H,19,20,21)
InChIKeyMOENZHZEOIMSSC-UHFFFAOYSA-N
XLogP2.54
TPSA144.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
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 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 118514069) is 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1cccc([N+](=O)[O-])c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MOENZHZEOIMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-22(13-5-3-6-14(11-13)23(24)25)16-8-9-19-17(21-16)20-12-4-2-7-15(10-12)28(18,26)27/h2-11H,1H3,(H2,18,26,27)(H,19,20,21).
What are the key properties of 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(N-methyl-3-nitroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118514069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).