(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide

C22H26N2O7S — CID 35808455

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O7S/c1-14(2)21(22(25)23-15-4-6-17-19(12-15)31-11-10-30-17)24-32(26,27)16-5-7-18-20(13-16)29-9-3-8-28-18/h4-7,12-14,21,24H,3,8-11H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyPBIURJJHANGIEM-NRFANRHFSA-N
MW462.52 g/mol
LogP2.56
Rot. Bonds6

About (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide (PubChem CID 35808455) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
PubChem CID35808455
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O7S/c1-14(2)21(22(25)23-15-4-6-17-19(12-15)31-11-10-30-17)24-32(26,27)16-5-7-18-20(13-16)29-9-3-8-28-18/h4-7,12-14,21,24H,3,8-11H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyPBIURJJHANGIEM-NRFANRHFSA-N
XLogP2.56
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(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)-3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 25481403
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
CID 40954178
(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 (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide (CID 35808455) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide?
The InChIKey is PBIURJJHANGIEM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-14(2)21(22(25)23-15-4-6-17-19(12-15)31-11-10-30-17)24-32(26,27)16-5-7-18-20(13-16)29-9-3-8-28-18/h4-7,12-14,21,24H,3,8-11H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide has a molecular weight of 462.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide is sourced from PubChem (CID 35808455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).