1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide

C21H33N5O4S2 — CID 143076446

IUPAC1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide
SMILESCc1cc([C@H](/N=C(N)/C(N)=N/c2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)oc1C
InChIInChI=1S/C21H33N5O4S2/c1-11(2)16(15-9-12(3)13(4)30-15)25-19(23)18(22)24-14-10-31-20(17(14)27)32(28,29)26(8)21(5,6)7/h9-11,16,27H,1-8H3,(H2,22,24)(H2,23,25)/t16-/m1/s1
InChIKeyDBOXNLWCDWTMNN-MRXNPFEDSA-N
MW483.66 g/mol
LogP3.83
Rot. Bonds6

About 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide

1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide (PubChem CID 143076446) has the molecular formula C21H33N5O4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide.

Molecular Properties

Compound Name1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide
PubChem CID143076446
Molecular FormulaC21H33N5O4S2
Molecular Weight483.66 g/mol
Exact Mass483.20
IUPAC Name1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide
SMILESCc1cc([C@H](/N=C(N)/C(N)=N/c2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)oc1C
InChIInChI=1S/C21H33N5O4S2/c1-11(2)16(15-9-12(3)13(4)30-15)25-19(23)18(22)24-14-10-31-20(17(14)27)32(28,29)26(8)21(5,6)7/h9-11,16,27H,1-8H3,(H2,22,24)(H2,23,25)/t16-/m1/s1
InChIKeyDBOXNLWCDWTMNN-MRXNPFEDSA-N
XLogP3.83
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide?
The IUPAC name of 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide (CID 143076446) is 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide.
What is the SMILES notation for 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide?
The canonical SMILES for 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide is Cc1cc([C@H](/N=C(N)/C(N)=N/c2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)oc1C.
What is the InChIKey of 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide?
The InChIKey is DBOXNLWCDWTMNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H33N5O4S2/c1-11(2)16(15-9-12(3)13(4)30-15)25-19(23)18(22)24-14-10-31-20(17(14)27)32(28,29)26(8)21(5,6)7/h9-11,16,27H,1-8H3,(H2,22,24)(H2,23,25)/t16-/m1/s1.
What are the key properties of 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide?
1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide has a molecular weight of 483.66 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide is sourced from PubChem (CID 143076446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).