2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine

C15H17N3O2S — CID 175652445

IUPAC2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc(C2CCN(S(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C15H17N3O2S/c1-12-7-9-16-15(17-12)13-8-10-18(11-13)21(19,20)14-5-3-2-4-6-14/h2-7,9,13H,8,10-11H2,1H3
InChIKeyRZXZFZQPEOSSES-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.96
Rot. Bonds3

About 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine

2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine (PubChem CID 175652445) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine
PubChem CID175652445
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc(C2CCN(S(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C15H17N3O2S/c1-12-7-9-16-15(17-12)13-8-10-18(11-13)21(19,20)14-5-3-2-4-6-14/h2-7,9,13H,8,10-11H2,1H3
InChIKeyRZXZFZQPEOSSES-UHFFFAOYSA-N
XLogP1.96
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine (CID 175652445) is 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine is Cc1ccnc(C2CCN(S(=O)(=O)c3ccccc3)C2)n1.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine?
The InChIKey is RZXZFZQPEOSSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-12-7-9-16-15(17-12)13-8-10-18(11-13)21(19,20)14-5-3-2-4-6-14/h2-7,9,13H,8,10-11H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine?
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine has a molecular weight of 303.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-methylpyrimidine is sourced from PubChem (CID 175652445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).