2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide

C25H30N2O6S — CID 55933173

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
SMILESCc1c(C(C)NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)oc2ccccc12
InChIInChI=1S/C25H30N2O6S/c1-15(2)23(25(28)26-17(4)24-16(3)19-8-5-6-9-20(19)33-24)27-34(29,30)18-10-11-21-22(14-18)32-13-7-12-31-21/h5-6,8-11,14-15,17,23,27H,7,12-13H2,1-4H3,(H,26,28)
InChIKeyILWPKCMVZJIDRQ-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.08
Rot. Bonds7

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide (PubChem CID 55933173) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
PubChem CID55933173
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
SMILESCc1c(C(C)NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)oc2ccccc12
InChIInChI=1S/C25H30N2O6S/c1-15(2)23(25(28)26-17(4)24-16(3)19-8-5-6-9-20(19)33-24)27-34(29,30)18-10-11-21-22(14-18)32-13-7-12-31-21/h5-6,8-11,14-15,17,23,27H,7,12-13H2,1-4H3,(H,26,28)
InChIKeyILWPKCMVZJIDRQ-UHFFFAOYSA-N
XLogP4.08
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 159505827
N-[(3-methyl-1-benzofuran-2-yl)-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66555435
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(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-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(2S)-N-[4-(diethylamino)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 25393006
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide (CID 55933173) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide is Cc1c(C(C)NC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(C)C)oc2ccccc12.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide?
The InChIKey is ILWPKCMVZJIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-15(2)23(25(28)26-17(4)24-16(3)19-8-5-6-9-20(19)33-24)27-34(29,30)18-10-11-21-22(14-18)32-13-7-12-31-21/h5-6,8-11,14-15,17,23,27H,7,12-13H2,1-4H3,(H,26,28).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide has a molecular weight of 486.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide is sourced from PubChem (CID 55933173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).