4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

C16H23N3O5S — CID 32503491

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H23N3O5S/c1-17(2)25(21,22)19-8-6-18(7-9-19)16(20)13-4-5-14-15(12-13)24-11-3-10-23-14/h4-5,12H,3,6-11H2,1-2H3
InChIKeyOBCZOCBQAPOQAK-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.41
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 32503491) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID32503491
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H23N3O5S/c1-17(2)25(21,22)19-8-6-18(7-9-19)16(20)13-4-5-14-15(12-13)24-11-3-10-23-14/h4-5,12H,3,6-11H2,1-2H3
InChIKeyOBCZOCBQAPOQAK-UHFFFAOYSA-N
XLogP0.41
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-sulfonamide
CID 110810347
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 46483094
4-(3,5-dihydroxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 108570154
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide (CID 32503491) is 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is OBCZOCBQAPOQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-17(2)25(21,22)19-8-6-18(7-9-19)16(20)13-4-5-14-15(12-13)24-11-3-10-23-14/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide?
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 369.44 g/mol, XLogP of 0.41, 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-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 32503491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).