[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone

C18H18ClFN4O5S2 — CID 55383371

IUPAC[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H18ClFN4O5S2/c19-15-12-13(3-4-16(15)20)31(28,29)24-8-6-23(7-9-24)18(25)14-2-1-5-22-10-11-30(26,27)21-17(14)22/h1-5,12H,6-11H2
InChIKeyMDHKPCMICRDOOM-UHFFFAOYSA-N
MW488.95 g/mol
LogP0.81
Rot. Bonds3

About [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone

[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (PubChem CID 55383371) has the molecular formula C18H18ClFN4O5S2 and a molecular weight of 488.95 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
PubChem CID55383371
Molecular FormulaC18H18ClFN4O5S2
Molecular Weight488.95 g/mol
Exact Mass488.04
IUPAC Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H18ClFN4O5S2/c19-15-12-13(3-4-16(15)20)31(28,29)24-8-6-23(7-9-24)18(25)14-2-1-5-22-10-11-30(26,27)21-17(14)22/h1-5,12H,6-11H2
InChIKeyMDHKPCMICRDOOM-UHFFFAOYSA-N
XLogP0.81
TPSA107.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (CID 55383371) is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone is O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The InChIKey is MDHKPCMICRDOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O5S2/c19-15-12-13(3-4-16(15)20)31(28,29)24-8-6-23(7-9-24)18(25)14-2-1-5-22-10-11-30(26,27)21-17(14)22/h1-5,12H,6-11H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone has a molecular weight of 488.95 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone is sourced from PubChem (CID 55383371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).