1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine

C22H21ClFN3O2S — CID 71583526

IUPAC1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H21ClFN3O2S/c23-18-8-9-20(21(24)15-18)22(17-5-4-10-25-16-17)26-11-13-27(14-12-26)30(28,29)19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2
InChIKeyVOWSCGMQSMSNLN-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.97
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine

1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine (PubChem CID 71583526) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine
PubChem CID71583526
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C22H21ClFN3O2S/c23-18-8-9-20(21(24)15-18)22(17-5-4-10-25-16-17)26-11-13-27(14-12-26)30(28,29)19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2
InChIKeyVOWSCGMQSMSNLN-UHFFFAOYSA-N
XLogP3.97
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine (CID 71583526) is 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine is O=S(=O)(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine?
The InChIKey is VOWSCGMQSMSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c23-18-8-9-20(21(24)15-18)22(17-5-4-10-25-16-17)26-11-13-27(14-12-26)30(28,29)19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine?
1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine has a molecular weight of 445.95 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine is sourced from PubChem (CID 71583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).