(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C18H26N2O6S — CID 30478931

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C18H26N2O6S/c1-12(2)17(18(21)19-11-13-4-3-7-24-13)20-27(22,23)14-5-6-15-16(10-14)26-9-8-25-15/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3,(H,19,21)/t13-,17+/m1/s1
InChIKeyUIXVMPMAOIXGGU-DYVFJYSZSA-N
MW398.48 g/mol
LogP1.06
Rot. Bonds7

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 30478931) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
PubChem CID30478931
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C18H26N2O6S/c1-12(2)17(18(21)19-11-13-4-3-7-24-13)20-27(22,23)14-5-6-15-16(10-14)26-9-8-25-15/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3,(H,19,21)/t13-,17+/m1/s1
InChIKeyUIXVMPMAOIXGGU-DYVFJYSZSA-N
XLogP1.06
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94027492
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(4-methylcyclohexyl)butanamide
CID 55341161
(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
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 3277210
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
CID 2117787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 30478931) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The InChIKey is UIXVMPMAOIXGGU-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-12(2)17(18(21)19-11-13-4-3-7-24-13)20-27(22,23)14-5-6-15-16(10-14)26-9-8-25-15/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3,(H,19,21)/t13-,17+/m1/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 398.48 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 30478931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).