2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine

C17H21N3O2S — CID 139028839

IUPAC2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C17H21N3O2S/c1-2-14-12-18-17(19-13-14)20-10-8-16(9-11-20)23(21,22)15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3
InChIKeyAEHFGNIADUYAAW-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.48
Rot. Bonds4

About 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine

2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 139028839) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine
PubChem CID139028839
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(S(=O)(=O)c3ccccc3)CC2)nc1
InChIInChI=1S/C17H21N3O2S/c1-2-14-12-18-17(19-13-14)20-10-8-16(9-11-20)23(21,22)15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3
InChIKeyAEHFGNIADUYAAW-UHFFFAOYSA-N
XLogP2.48
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine (CID 139028839) is 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(S(=O)(=O)c3ccccc3)CC2)nc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is AEHFGNIADUYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-14-12-18-17(19-13-14)20-10-8-16(9-11-20)23(21,22)15-6-4-3-5-7-15/h3-7,12-13,16H,2,8-11H2,1H3.
What are the key properties of 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine?
2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 331.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 139028839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).