2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

C21H23N3O6S2 — CID 42889912

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1
InChIInChI=1S/C21H23N3O6S2/c1-3-28-14-5-7-16-19(11-14)31-21(22-16)23-20(25)13(2)24-32(26,27)15-6-8-17-18(12-15)30-10-4-9-29-17/h5-8,11-13,24H,3-4,9-10H2,1-2H3,(H,22,23,25)
InChIKeyNHFCAASNECACGR-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.16
Rot. Bonds7

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 42889912) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID42889912
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCCOc1ccc2nc(NC(=O)C(C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1
InChIInChI=1S/C21H23N3O6S2/c1-3-28-14-5-7-16-19(11-14)31-21(22-16)23-20(25)13(2)24-32(26,27)15-6-8-17-18(12-15)30-10-4-9-29-17/h5-8,11-13,24H,3-4,9-10H2,1-2H3,(H,22,23,25)
InChIKeyNHFCAASNECACGR-UHFFFAOYSA-N
XLogP3.16
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3432059
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 39054968
2-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107512
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 19133842
3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide (CID 42889912) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is CCOc1ccc2nc(NC(=O)C(C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)sc2c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is NHFCAASNECACGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-3-28-14-5-7-16-19(11-14)31-21(22-16)23-20(25)13(2)24-32(26,27)15-6-8-17-18(12-15)30-10-4-9-29-17/h5-8,11-13,24H,3-4,9-10H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 477.56 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 42889912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).