(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

C19H28N2O5S — CID 2101288

IUPAC(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C19H28N2O5S/c1-13(2)18(19(22)20-14-6-4-3-5-7-14)21-27(23,24)15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyYPTDJPKALXFRMD-SFHVURJKSA-N
MW396.51 g/mol
LogP2.21
Rot. Bonds6

About (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide

(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (PubChem CID 2101288) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
PubChem CID2101288
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C19H28N2O5S/c1-13(2)18(19(22)20-14-6-4-3-5-7-14)21-27(23,24)15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3,(H,20,22)/t18-/m0/s1
InChIKeyYPTDJPKALXFRMD-SFHVURJKSA-N
XLogP2.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 30478931
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(2S)-N-cycloheptyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pentanediamide
CID 41041869
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 40812088
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide (CID 2101288) is (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is YPTDJPKALXFRMD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-13(2)18(19(22)20-14-6-4-3-5-7-14)21-27(23,24)15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide?
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 396.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 2101288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).