(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide

C17H21N3O6S — CID 39996838

IUPAC(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O6S/c1-10-16(12(3)26-19-10)27(22,23)20-11(2)17(21)18-7-6-13-4-5-14-15(8-13)25-9-24-14/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyRJYGQAVRHRZSFT-NSHDSACASA-N
MW395.44 g/mol
LogP1.05
Rot. Bonds7

About (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide

(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide (PubChem CID 39996838) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
PubChem CID39996838
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O6S/c1-10-16(12(3)26-19-10)27(22,23)20-11(2)17(21)18-7-6-13-4-5-14-15(8-13)25-9-24-14/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyRJYGQAVRHRZSFT-NSHDSACASA-N
XLogP1.05
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 55936972
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 55937481
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
N-(1,3-benzodioxol-5-ylmethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 43029551
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 51925027
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetamide
CID 110295806
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 55937487
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide (CID 39996838) is (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide is Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
The InChIKey is RJYGQAVRHRZSFT-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-10-16(12(3)26-19-10)27(22,23)20-11(2)17(21)18-7-6-13-4-5-14-15(8-13)25-9-24-14/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide?
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide has a molecular weight of 395.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide is sourced from PubChem (CID 39996838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).