(3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C17H20ClFN4O3S — CID 53078852

IUPAC(3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN4O3S/c1-11-16(12(2)21(3)20-11)27(25,26)23-8-6-22(7-9-23)17(24)13-4-5-15(19)14(18)10-13/h4-5,10H,6-9H2,1-3H3
InChIKeyXWRZXNIWBHGJDK-UHFFFAOYSA-N
MW414.89 g/mol
LogP1.98
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 53078852) has the molecular formula C17H20ClFN4O3S and a molecular weight of 414.89 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID53078852
Molecular FormulaC17H20ClFN4O3S
Molecular Weight414.89 g/mol
Exact Mass414.09
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN4O3S/c1-11-16(12(2)21(3)20-11)27(25,26)23-8-6-22(7-9-23)17(24)13-4-5-15(19)14(18)10-13/h4-5,10H,6-9H2,1-3H3
InChIKeyXWRZXNIWBHGJDK-UHFFFAOYSA-N
XLogP1.98
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 53078852) is (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is XWRZXNIWBHGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O3S/c1-11-16(12(2)21(3)20-11)27(25,26)23-8-6-22(7-9-23)17(24)13-4-5-15(19)14(18)10-13/h4-5,10H,6-9H2,1-3H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 414.89 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 53078852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).