5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine

C15H13N3O2S2 — CID 15150594

IUPAC5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cn1
InChIInChI=1S/C15H13N3O2S2/c1-21-15-16-9-13(10-17-15)12-7-8-18(11-12)22(19,20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyHMPZYIOIVHUIJP-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.90
Rot. Bonds4

About 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine

5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine (PubChem CID 15150594) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine
PubChem CID15150594
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cn1
InChIInChI=1S/C15H13N3O2S2/c1-21-15-16-9-13(10-17-15)12-7-8-18(11-12)22(19,20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyHMPZYIOIVHUIJP-UHFFFAOYSA-N
XLogP2.90
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine (CID 15150594) is 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine is CSc1ncc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cn1.
What is the InChIKey of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine?
The InChIKey is HMPZYIOIVHUIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-21-15-16-9-13(10-17-15)12-7-8-18(11-12)22(19,20)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine?
5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine has a molecular weight of 331.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)pyrrol-3-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 15150594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).