1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine

C17H21ClN4O2S — CID 67508915

IUPAC1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine
SMILESCc1cnc(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C17H21ClN4O2S/c1-12-8-13(2)17(20-10-12)14-9-16(19-11-15(14)18)21-4-6-22(7-5-21)25(3,23)24/h8-11H,4-7H2,1-3H3
InChIKeyXSHSYBCIODFEIY-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.50
Rot. Bonds3

About 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine

1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine (PubChem CID 67508915) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine
PubChem CID67508915
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine
SMILESCc1cnc(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncc2Cl)c(C)c1
InChIInChI=1S/C17H21ClN4O2S/c1-12-8-13(2)17(20-10-12)14-9-16(19-11-15(14)18)21-4-6-22(7-5-21)25(3,23)24/h8-11H,4-7H2,1-3H3
InChIKeyXSHSYBCIODFEIY-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine (CID 67508915) is 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine is Cc1cnc(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncc2Cl)c(C)c1.
What is the InChIKey of 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine?
The InChIKey is XSHSYBCIODFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-12-8-13(2)17(20-10-12)14-9-16(19-11-15(14)18)21-4-6-22(7-5-21)25(3,23)24/h8-11H,4-7H2,1-3H3.
What are the key properties of 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine?
1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine has a molecular weight of 380.90 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 67508915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).