3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide

C21H25N3O8S — CID 30782171

IUPAC3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide
SMILESCCOc1cc(C(=O)NNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OCC)c1OCC
InChIInChI=1S/C21H25N3O8S/c1-5-29-17-10-13(11-18(30-6-2)19(17)31-7-3)20(25)22-23-33(27,28)14-8-9-15-16(12-14)32-21(26)24(15)4/h8-12,23H,5-7H2,1-4H3,(H,22,25)
InChIKeyDDMWPHPMMMPXFM-UHFFFAOYSA-N
MW479.51 g/mol
LogP1.95
Rot. Bonds10

About 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide

3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide (PubChem CID 30782171) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide.

Molecular Properties

Compound Name3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide
PubChem CID30782171
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Name3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide
SMILESCCOc1cc(C(=O)NNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OCC)c1OCC
InChIInChI=1S/C21H25N3O8S/c1-5-29-17-10-13(11-18(30-6-2)19(17)31-7-3)20(25)22-23-33(27,28)14-8-9-15-16(12-14)32-21(26)24(15)4/h8-12,23H,5-7H2,1-4H3,(H,22,25)
InChIKeyDDMWPHPMMMPXFM-UHFFFAOYSA-N
XLogP1.95
TPSA138.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide
CID 55558560
3,4,5-triethoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 46346383
N'-(4-cyanophenyl)sulfonyl-3,4,5-triethoxybenzohydrazide
CID 26980395
2-methyl-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanehydrazide
CID 30713545
N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
CID 3236471
N-[2-(4-ethoxyphenoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713533
N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 30782322
N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927594
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]oxyacetamide
CID 113358305
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
N-(4-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766573
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide?
The IUPAC name of 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide (CID 30782171) is 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide.
What is the SMILES notation for 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide?
The canonical SMILES for 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide is CCOc1cc(C(=O)NNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide?
The InChIKey is DDMWPHPMMMPXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S/c1-5-29-17-10-13(11-18(30-6-2)19(17)31-7-3)20(25)22-23-33(27,28)14-8-9-15-16(12-14)32-21(26)24(15)4/h8-12,23H,5-7H2,1-4H3,(H,22,25).
What are the key properties of 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide?
3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide has a molecular weight of 479.51 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide is sourced from PubChem (CID 30782171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).