N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

C17H15N5O6S2 — CID 2268289

IUPACN-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C17H15N5O6S2/c1-12-10-11-18-17(19-12)21-30(27,28)15-6-2-13(3-7-15)20-29(25,26)16-8-4-14(5-9-16)22(23)24/h2-11,20H,1H3,(H,18,19,21)
InChIKeyPLWBYFKPYLOSOG-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.29
Rot. Bonds7

About N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2268289) has the molecular formula C17H15N5O6S2 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID2268289
Molecular FormulaC17H15N5O6S2
Molecular Weight449.47 g/mol
Exact Mass449.05
IUPAC NameN-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C17H15N5O6S2/c1-12-10-11-18-17(19-12)21-30(27,28)15-6-2-13(3-7-15)20-29(25,26)16-8-4-14(5-9-16)22(23)24/h2-11,20H,1H3,(H,18,19,21)
InChIKeyPLWBYFKPYLOSOG-UHFFFAOYSA-N
XLogP2.29
TPSA161.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.29
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 N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 2268289) is N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is PLWBYFKPYLOSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O6S2/c1-12-10-11-18-17(19-12)21-30(27,28)15-6-2-13(3-7-15)20-29(25,26)16-8-4-14(5-9-16)22(23)24/h2-11,20H,1H3,(H,18,19,21).
What are the key properties of N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 449.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2268289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).