2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C17H15ClN6O4S — CID 123696345

IUPAC2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1CNc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C17H15ClN6O4S/c18-14-10-21-17(22-12-5-3-6-13(8-12)24(25)26)23-16(14)20-9-11-4-1-2-7-15(11)29(19,27)28/h1-8,10H,9H2,(H2,19,27,28)(H2,20,21,22,23)
InChIKeyORASMTMOYFDDDA-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.04
Rot. Bonds7

About 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 123696345) has the molecular formula C17H15ClN6O4S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID123696345
Molecular FormulaC17H15ClN6O4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC Name2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1CNc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C17H15ClN6O4S/c18-14-10-21-17(22-12-5-3-6-13(8-12)24(25)26)23-16(14)20-9-11-4-1-2-7-15(11)29(19,27)28/h1-8,10H,9H2,(H2,19,27,28)(H2,20,21,22,23)
InChIKeyORASMTMOYFDDDA-UHFFFAOYSA-N
XLogP3.04
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.04
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 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 123696345) is 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccccc1CNc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is ORASMTMOYFDDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S/c18-14-10-21-17(22-12-5-3-6-13(8-12)24(25)26)23-16(14)20-9-11-4-1-2-7-15(11)29(19,27)28/h1-8,10H,9H2,(H2,19,27,28)(H2,20,21,22,23).
What are the key properties of 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 434.87 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 123696345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).