2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C17H15ClN6O4S — CID 67468376

IUPAC2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C17H15ClN6O4S/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26/h2-10,19H,1H3,(H2,20,21,22,23)
InChIKeyLSSNFYITGCECIL-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.43
Rot. Bonds7

About 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 67468376) 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]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID67468376
Molecular FormulaC17H15ClN6O4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC Name2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C17H15ClN6O4S/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26/h2-10,19H,1H3,(H2,20,21,22,23)
InChIKeyLSSNFYITGCECIL-UHFFFAOYSA-N
XLogP3.43
TPSA139.15 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 ≤ 53.43
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]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 67468376) is 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is LSSNFYITGCECIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S/c1-19-29(27,28)15-8-3-2-7-14(15)22-16-13(18)10-20-17(23-16)21-11-5-4-6-12(9-11)24(25)26/h2-10,19H,1H3,(H2,20,21,22,23).
What are the key properties of 2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-chloro-2-(3-nitroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 434.87 g/mol, XLogP of 3.43, 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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67468376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).