(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone

C20H20ClFN2O5S — CID 24818112

IUPAC(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H20ClFN2O5S/c21-15-3-1-4-16(22)19(15)20(25)23-7-9-24(10-8-23)30(26,27)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2
InChIKeyGNRYWYSICXITFJ-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.79
Rot. Bonds3

About (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 24818112) has the molecular formula C20H20ClFN2O5S and a molecular weight of 454.91 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID24818112
Molecular FormulaC20H20ClFN2O5S
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC Name(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C20H20ClFN2O5S/c21-15-3-1-4-16(22)19(15)20(25)23-7-9-24(10-8-23)30(26,27)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2
InChIKeyGNRYWYSICXITFJ-UHFFFAOYSA-N
XLogP2.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone (CID 24818112) is (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone is O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is GNRYWYSICXITFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O5S/c21-15-3-1-4-16(22)19(15)20(25)23-7-9-24(10-8-23)30(26,27)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 454.91 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24818112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).