[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone

C18H24N2O5S — CID 9220998

IUPAC[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H24N2O5S/c1-13-11-15(13)18(21)19-5-7-20(8-6-19)26(22,23)14-3-4-16-17(12-14)25-10-2-9-24-16/h3-4,12-13,15H,2,5-11H2,1H3/t13-,15+/m1/s1
InChIKeyBWTVNRDLXVSSRM-HIFRSBDPSA-N
MW380.47 g/mol
LogP1.34
Rot. Bonds3

About [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone (PubChem CID 9220998) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
PubChem CID9220998
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H24N2O5S/c1-13-11-15(13)18(21)19-5-7-20(8-6-19)26(22,23)14-3-4-16-17(12-14)25-10-2-9-24-16/h3-4,12-13,15H,2,5-11H2,1H3/t13-,15+/m1/s1
InChIKeyBWTVNRDLXVSSRM-HIFRSBDPSA-N
XLogP1.34
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 41105049
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
(2S)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357149
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
2-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119311225
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
The IUPAC name of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone (CID 9220998) is [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
The canonical SMILES for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone is C[C@@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
The InChIKey is BWTVNRDLXVSSRM-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13-11-15(13)18(21)19-5-7-20(8-6-19)26(22,23)14-3-4-16-17(12-14)25-10-2-9-24-16/h3-4,12-13,15H,2,5-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone has a molecular weight of 380.47 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 9220998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).