(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone

C19H18ClFN2O5S — CID 46561414

IUPAC(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H18ClFN2O5S/c20-13-1-3-15(16(21)11-13)19(24)22-5-7-23(8-6-22)29(25,26)14-2-4-17-18(12-14)28-10-9-27-17/h1-4,11-12H,5-10H2
InChIKeyNVRGELBNMLXXGC-UHFFFAOYSA-N
MW440.88 g/mol
LogP2.40
Rot. Bonds3

About (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone

(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 46561414) has the molecular formula C19H18ClFN2O5S and a molecular weight of 440.88 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID46561414
Molecular FormulaC19H18ClFN2O5S
Molecular Weight440.88 g/mol
Exact Mass440.06
IUPAC Name(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H18ClFN2O5S/c20-13-1-3-15(16(21)11-13)19(24)22-5-7-23(8-6-22)29(25,26)14-2-4-17-18(12-14)28-10-9-27-17/h1-4,11-12H,5-10H2
InChIKeyNVRGELBNMLXXGC-UHFFFAOYSA-N
XLogP2.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone (CID 46561414) is (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is NVRGELBNMLXXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O5S/c20-13-1-3-15(16(21)11-13)19(24)22-5-7-23(8-6-22)29(25,26)14-2-4-17-18(12-14)28-10-9-27-17/h1-4,11-12H,5-10H2.
What are the key properties of (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 440.88 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46561414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).