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

C25H26N2O5S2 — CID 26752413

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C25H26N2O5S2/c28-25(18-33-21-7-6-19-4-1-2-5-20(19)16-21)26-10-12-27(13-11-26)34(29,30)22-8-9-23-24(17-22)32-15-3-14-31-23/h1-2,4-9,16-17H,3,10-15,18H2
InChIKeyBFYZGYOYAZROCP-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.63
Rot. Bonds5

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

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone (PubChem CID 26752413) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
PubChem CID26752413
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C25H26N2O5S2/c28-25(18-33-21-7-6-19-4-1-2-5-20(19)16-21)26-10-12-27(13-11-26)34(29,30)22-8-9-23-24(17-22)32-15-3-14-31-23/h1-2,4-9,16-17H,3,10-15,18H2
InChIKeyBFYZGYOYAZROCP-UHFFFAOYSA-N
XLogP3.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
N,N-dimethyl-4-(2-naphthalen-2-ylsulfanylacetyl)piperazine-1-sulfonamide
CID 33006308
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
(3S)-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 41252630
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 46561200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone (CID 26752413) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
The InChIKey is BFYZGYOYAZROCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c28-25(18-33-21-7-6-19-4-1-2-5-20(19)16-21)26-10-12-27(13-11-26)34(29,30)22-8-9-23-24(17-22)32-15-3-14-31-23/h1-2,4-9,16-17H,3,10-15,18H2.
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone has a molecular weight of 498.63 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone is sourced from PubChem (CID 26752413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).