2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide

C17H26N2O5S — CID 43046506

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26N2O5S/c1-12(2)13(3)18-17(20)11-19(4)25(21,22)14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,18,20)
InChIKeySMWZYPXNFQRFSB-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.63
Rot. Bonds6

About 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 43046506) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
PubChem CID43046506
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26N2O5S/c1-12(2)13(3)18-17(20)11-19(4)25(21,22)14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,18,20)
InChIKeySMWZYPXNFQRFSB-UHFFFAOYSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 24651476
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24683564
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 24650475
methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate
CID 97256622
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 24650732
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458
N-(3-butoxypropyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 30599544
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]acetamide
CID 42889288
N-methyl-N-[2-[2-(2-methylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24650680

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide (CID 43046506) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide is CC(C)C(C)NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is SMWZYPXNFQRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-12(2)13(3)18-17(20)11-19(4)25(21,22)14-6-7-15-16(10-14)24-9-5-8-23-15/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,18,20).
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 370.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 43046506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).