(1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane

C20H23ClN2O6S2 — CID 142075390

IUPAC(1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane
SMILESCC.CS/C=C\C(=C\C(=O)Cc1ccc2c(c1)OCO2)S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C18H17ClN2O6S2.C2H6/c1-11-17(19)18(27-20-11)21-29(23,24)14(5-6-28-2)9-13(22)7-12-3-4-15-16(8-12)26-10-25-15;1-2/h3-6,8-9,21H,7,10H2,1-2H3;1-2H3/b6-5-,14-9-;
InChIKeyQDONJDCIMXKIKS-CZUDNRFXSA-N
MW487.00 g/mol
LogP4.71
Rot. Bonds8

About (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane

(1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane (PubChem CID 142075390) has the molecular formula C20H23ClN2O6S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane.

Molecular Properties

Compound Name(1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane
PubChem CID142075390
Molecular FormulaC20H23ClN2O6S2
Molecular Weight487.00 g/mol
Exact Mass486.07
IUPAC Name(1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane
SMILESCC.CS/C=C\C(=C\C(=O)Cc1ccc2c(c1)OCO2)S(=O)(=O)Nc1onc(C)c1Cl
InChIInChI=1S/C18H17ClN2O6S2.C2H6/c1-11-17(19)18(27-20-11)21-29(23,24)14(5-6-28-2)9-13(22)7-12-3-4-15-16(8-12)26-10-25-15;1-2/h3-6,8-9,21H,7,10H2,1-2H3;1-2H3/b6-5-,14-9-;
InChIKeyQDONJDCIMXKIKS-CZUDNRFXSA-N
XLogP4.71
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfinyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 23445422
2-(1,3-benzodioxol-5-ylmethyl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-5-(dimethylamino)-1-benzothiophene-3-sulfonamide
CID 23445484
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
CID 10226215
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 10502226
2-(1,3-benzodioxol-5-yl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 45284628
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide;phosphoric acid
CID 146158089
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2738946
methyl 6-[2-[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophen-2-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxylate
CID 141224699
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
2-(1,3-benzodioxol-5-yloxy)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-benzothiophene-3-sulfonamide
CID 23445521
N-(1,3-benzodioxol-5-ylmethyl)-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 43029551
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane?
The IUPAC name of (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane (CID 142075390) is (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane.
What is the SMILES notation for (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane?
The canonical SMILES for (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane is CC.CS/C=C\C(=C\C(=O)Cc1ccc2c(c1)OCO2)S(=O)(=O)Nc1onc(C)c1Cl.
What is the InChIKey of (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane?
The InChIKey is QDONJDCIMXKIKS-CZUDNRFXSA-N. The full InChI is InChI=1S/C18H17ClN2O6S2.C2H6/c1-11-17(19)18(27-20-11)21-29(23,24)14(5-6-28-2)9-13(22)7-12-3-4-15-16(8-12)26-10-25-15;1-2/h3-6,8-9,21H,7,10H2,1-2H3;1-2H3/b6-5-,14-9-;.
What are the key properties of (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane?
(1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane has a molecular weight of 487.00 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-6-(1,3-benzodioxol-5-yl)-N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-1-methylsulfanyl-5-oxohexa-1,3-diene-3-sulfonamide;ethane is sourced from PubChem (CID 142075390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).