2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine

C15H17ClN4O2S — CID 2738375

IUPAC2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H17ClN4O2S/c16-14-4-2-13(3-5-14)12-23(21,22)20-10-8-19(9-11-20)15-17-6-1-7-18-15/h1-7H,8-12H2
InChIKeyTYLPYNPKBWFIHV-UHFFFAOYSA-N
MW352.85 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine

2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine (PubChem CID 2738375) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
PubChem CID2738375
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H17ClN4O2S/c16-14-4-2-13(3-5-14)12-23(21,22)20-10-8-19(9-11-20)15-17-6-1-7-18-15/h1-7H,8-12H2
InChIKeyTYLPYNPKBWFIHV-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine (CID 2738375) is 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine is O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
The InChIKey is TYLPYNPKBWFIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c16-14-4-2-13(3-5-14)12-23(21,22)20-10-8-19(9-11-20)15-17-6-1-7-18-15/h1-7H,8-12H2.
What are the key properties of 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine?
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine has a molecular weight of 352.85 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 2738375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).