1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine

C15H23NO4S — CID 64645474

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine
SMILESCCNC(CC)CS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO4S/c1-3-12(16-4-2)11-21(17,18)13-6-7-14-15(10-13)20-9-5-8-19-14/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3
InChIKeyRRYZPUOCMSZZMO-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.01
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine (PubChem CID 64645474) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine
PubChem CID64645474
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine
SMILESCCNC(CC)CS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO4S/c1-3-12(16-4-2)11-21(17,18)13-6-7-14-15(10-13)20-9-5-8-19-14/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3
InChIKeyRRYZPUOCMSZZMO-UHFFFAOYSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120655290
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylpentan-2-amine
CID 115480401
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid
CID 83037168
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine (CID 64645474) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine is CCNC(CC)CS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine?
The InChIKey is RRYZPUOCMSZZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-12(16-4-2)11-21(17,18)13-6-7-14-15(10-13)20-9-5-8-19-14/h6-7,10,12,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine has a molecular weight of 313.42 g/mol, XLogP of 2.01, 6 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)-N-ethylbutan-2-amine is sourced from PubChem (CID 64645474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).