4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide

C19H15N5O5S — CID 142774882

IUPAC4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1-c1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1
InChIInChI=1S/C19H15N5O5S/c1-29-18-6-5-14(30(20,27)28)10-15(18)12-3-2-4-13(9-12)16-7-8-21-19-17(24(25)26)11-22-23(16)19/h2-11H,1H3,(H2,20,27,28)
InChIKeySSMNIYIMNSJUEP-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.63
Rot. Bonds5

About 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide

4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide (PubChem CID 142774882) has the molecular formula C19H15N5O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide
PubChem CID142774882
Molecular FormulaC19H15N5O5S
Molecular Weight425.43 g/mol
Exact Mass425.08
IUPAC Name4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1-c1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1
InChIInChI=1S/C19H15N5O5S/c1-29-18-6-5-14(30(20,27)28)10-15(18)12-3-2-4-13(9-12)16-7-8-21-19-17(24(25)26)11-22-23(16)19/h2-11H,1H3,(H2,20,27,28)
InChIKeySSMNIYIMNSJUEP-UHFFFAOYSA-N
XLogP2.63
TPSA142.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide (CID 142774882) is 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1-c1cccc(-c2ccnc3c([N+](=O)[O-])cnn23)c1.
What is the InChIKey of 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide?
The InChIKey is SSMNIYIMNSJUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5S/c1-29-18-6-5-14(30(20,27)28)10-15(18)12-3-2-4-13(9-12)16-7-8-21-19-17(24(25)26)11-22-23(16)19/h2-11H,1H3,(H2,20,27,28).
What are the key properties of 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide?
4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide has a molecular weight of 425.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[3-(3-nitropyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 142774882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).