1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride

C15H23ClN2O4S — CID 119980536

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC(C)N1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-11-9-17(10-12(2)16-11)22(18,19)13-4-5-14-15(8-13)21-7-3-6-20-14;/h4-5,8,11-12,16H,3,6-7,9-10H2,1-2H3;1H
InChIKeyCUNFFMWEPBPEAC-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.64
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride (PubChem CID 119980536) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
PubChem CID119980536
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC(C)N1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-11-9-17(10-12(2)16-11)22(18,19)13-4-5-14-15(8-13)21-7-3-6-20-14;/h4-5,8,11-12,16H,3,6-7,9-10H2,1-2H3;1H
InChIKeyCUNFFMWEPBPEAC-UHFFFAOYSA-N
XLogP1.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980558
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine
CID 48629728
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride (CID 119980536) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC(C)N1.Cl.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride?
The InChIKey is CUNFFMWEPBPEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-11-9-17(10-12(2)16-11)22(18,19)13-4-5-14-15(8-13)21-7-3-6-20-14;/h4-5,8,11-12,16H,3,6-7,9-10H2,1-2H3;1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 119980536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).