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

C17H20N4O7S — CID 55936972

IUPACN-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N4O7S/c1-9-15(11(3)28-20-9)29(24,25)21-10(2)16(22)18-19-17(23)12-4-5-13-14(8-12)27-7-6-26-13/h4-5,8,10,21H,6-7H2,1-3H3,(H,18,22)(H,19,23)/t10-/m0/s1
InChIKeyONZHQDDEDFLKAP-JTQLQIEISA-N
MW424.44 g/mol
LogP0.19
Rot. Bonds5

About 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

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 (PubChem CID 55936972) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID55936972
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC NameN-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N4O7S/c1-9-15(11(3)28-20-9)29(24,25)21-10(2)16(22)18-19-17(23)12-4-5-13-14(8-12)27-7-6-26-13/h4-5,8,10,21H,6-7H2,1-3H3,(H,18,22)(H,19,23)/t10-/m0/s1
InChIKeyONZHQDDEDFLKAP-JTQLQIEISA-N
XLogP0.19
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 8870743
(2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 39996838
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
N-[1-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-2-phenylethenesulfonamide
CID 4790236
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 55937481
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 110408001
(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
CID 119372302
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55455213
N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methyl-4-propan-2-ylbenzamide
CID 130428220
(2S)-N-[4-(cyclopropylcarbamoylamino)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 37293945
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 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?
The InChIKey is ONZHQDDEDFLKAP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-9-15(11(3)28-20-9)29(24,25)21-10(2)16(22)18-19-17(23)12-4-5-13-14(8-12)27-7-6-26-13/h4-5,8,10,21H,6-7H2,1-3H3,(H,18,22)(H,19,23)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.44 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55936972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).