(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide

C17H21N3O6S — CID 55937481

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C17H21N3O6S/c1-10-16(12(3)26-19-10)27(22,23)20-11(2)17(21)18-8-13-9-24-14-6-4-5-7-15(14)25-13/h4-7,11,13,20H,8-9H2,1-3H3,(H,18,21)/t11-,13?/m0/s1
InChIKeyDPLNORPMMDWWTI-AMGKYWFPSA-N
MW395.44 g/mol
LogP0.91
Rot. Bonds6

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide (PubChem CID 55937481) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
PubChem CID55937481
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C17H21N3O6S/c1-10-16(12(3)26-19-10)27(22,23)20-11(2)17(21)18-8-13-9-24-14-6-4-5-7-15(14)25-13/h4-7,11,13,20H,8-9H2,1-3H3,(H,18,21)/t11-,13?/m0/s1
InChIKeyDPLNORPMMDWWTI-AMGKYWFPSA-N
XLogP0.91
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 6931804
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 26003292
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 39996838
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 17432926
N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 41236792
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 51925027
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(methylamino)ethyl]propanamide
CID 119501278
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 34142954
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7561039
benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 38450481
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55826174

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide (CID 55937481) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide is Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The InChIKey is DPLNORPMMDWWTI-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-10-16(12(3)26-19-10)27(22,23)20-11(2)17(21)18-8-13-9-24-14-6-4-5-7-15(14)25-13/h4-7,11,13,20H,8-9H2,1-3H3,(H,18,21)/t11-,13?/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide has a molecular weight of 395.44 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide is sourced from PubChem (CID 55937481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).