4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide

C21H19N7O8S — CID 25039208

IUPAC4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C21H19N7O8S/c29-20(26-8-10-36-11-9-26)14-12-17(27(30)31)19(18(13-14)28(32)33)24-15-2-4-16(5-3-15)37(34,35)25-21-22-6-1-7-23-21/h1-7,12-13,24H,8-11H2,(H,22,23,25)
InChIKeyZTVTVOBGZFTDRV-UHFFFAOYSA-N
MW529.49 g/mol
LogP2.31
Rot. Bonds8

About 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 25039208) has the molecular formula C21H19N7O8S and a molecular weight of 529.49 g/mol. Its IUPAC name is 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID25039208
Molecular FormulaC21H19N7O8S
Molecular Weight529.49 g/mol
Exact Mass529.10
IUPAC Name4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C21H19N7O8S/c29-20(26-8-10-36-11-9-26)14-12-17(27(30)31)19(18(13-14)28(32)33)24-15-2-4-16(5-3-15)37(34,35)25-21-22-6-1-7-23-21/h1-7,12-13,24H,8-11H2,(H,22,23,25)
InChIKeyZTVTVOBGZFTDRV-UHFFFAOYSA-N
XLogP2.31
TPSA199.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 25039208) is 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(c1cc([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZTVTVOBGZFTDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O8S/c29-20(26-8-10-36-11-9-26)14-12-17(27(30)31)19(18(13-14)28(32)33)24-15-2-4-16(5-3-15)37(34,35)25-21-22-6-1-7-23-21/h1-7,12-13,24H,8-11H2,(H,22,23,25).
What are the key properties of 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 529.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(morpholine-4-carbonyl)-2,6-dinitroanilino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 25039208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).