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

C15H19ClN2O5S — CID 9115245

IUPAC2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H19ClN2O5S/c16-11-15(19)17-4-6-18(7-5-17)24(20,21)12-2-3-13-14(10-12)23-9-1-8-22-13/h2-3,10H,1,4-9,11H2
InChIKeyUSVKCFQYVFZHNK-UHFFFAOYSA-N
MW374.85 g/mol
LogP0.92
Rot. Bonds3

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

2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 9115245) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID9115245
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H19ClN2O5S/c16-11-15(19)17-4-6-18(7-5-17)24(20,21)12-2-3-13-14(10-12)23-9-1-8-22-13/h2-3,10H,1,4-9,11H2
InChIKeyUSVKCFQYVFZHNK-UHFFFAOYSA-N
XLogP0.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone (CID 9115245) is 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is USVKCFQYVFZHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c16-11-15(19)17-4-6-18(7-5-17)24(20,21)12-2-3-13-14(10-12)23-9-1-8-22-13/h2-3,10H,1,4-9,11H2.
What are the key properties of 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 374.85 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9115245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).