2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine

C27H24Cl2FN5O2S — CID 68824286

IUPAC2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine
SMILESCC1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C27H24Cl2FN5O2S/c1-18-16-34(26-21(28)8-5-11-31-26)12-13-35(18)25-15-24(20-9-10-23(30)22(29)14-20)32-27(33-25)38(36,37)17-19-6-3-2-4-7-19/h2-11,14-15,18H,12-13,16-17H2,1H3
InChIKeyHWYKZRXYNMVLDN-UHFFFAOYSA-N
MW572.49 g/mol
LogP5.67
Rot. Bonds6

About 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine

2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine (PubChem CID 68824286) has the molecular formula C27H24Cl2FN5O2S and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine
PubChem CID68824286
Molecular FormulaC27H24Cl2FN5O2S
Molecular Weight572.49 g/mol
Exact Mass571.10
IUPAC Name2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine
SMILESCC1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C27H24Cl2FN5O2S/c1-18-16-34(26-21(28)8-5-11-31-26)12-13-35(18)25-15-24(20-9-10-23(30)22(29)14-20)32-27(33-25)38(36,37)17-19-6-3-2-4-7-19/h2-11,14-15,18H,12-13,16-17H2,1H3
InChIKeyHWYKZRXYNMVLDN-UHFFFAOYSA-N
XLogP5.67
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine (CID 68824286) is 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine is CC1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(F)c(Cl)c2)nc(S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
The InChIKey is HWYKZRXYNMVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O2S/c1-18-16-34(26-21(28)8-5-11-31-26)12-13-35(18)25-15-24(20-9-10-23(30)22(29)14-20)32-27(33-25)38(36,37)17-19-6-3-2-4-7-19/h2-11,14-15,18H,12-13,16-17H2,1H3.
What are the key properties of 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine?
2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine has a molecular weight of 572.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 68824286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).