N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide

C24H30N2O7S — CID 55372217

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C24H30N2O7S/c1-4-26(14-17-6-8-20-21(12-17)33-15-32-20)24(27)23(16(2)3)25-34(28,29)18-7-9-19-22(13-18)31-11-5-10-30-19/h6-9,12-13,16,23,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyGIURINDREIIGAG-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.93
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide (PubChem CID 55372217) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide
PubChem CID55372217
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(C)C
InChIInChI=1S/C24H30N2O7S/c1-4-26(14-17-6-8-20-21(12-17)33-15-32-20)24(27)23(16(2)3)25-34(28,29)18-7-9-19-22(13-18)31-11-5-10-30-19/h6-9,12-13,16,23,25H,4-5,10-11,14-15H2,1-3H3
InChIKeyGIURINDREIIGAG-UHFFFAOYSA-N
XLogP2.93
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N,3-dimethylbutanamide
CID 55360908
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
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-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 29261526

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide (CID 55372217) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide?
The InChIKey is GIURINDREIIGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-4-26(14-17-6-8-20-21(12-17)33-15-32-20)24(27)23(16(2)3)25-34(28,29)18-7-9-19-22(13-18)31-11-5-10-30-19/h6-9,12-13,16,23,25H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide has a molecular weight of 490.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 55372217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).