N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide

C33H47N3O6S2 — CID 10122277

IUPACN-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)NO)cc12
InChIInChI=1S/C33H47N3O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-30(37)34-24-16-18-26-27-23-25(17-19-28(27)42-29(26)22-24)44(40,41)36-20-21-43-33(2,3)31(36)32(38)35-39/h16-19,22-23,31,39H,4-15,20-21H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyLJBZEXAMJPUYSI-UHFFFAOYSA-N
MW645.89 g/mol
LogP7.62
Rot. Bonds16

About N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide

N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide (PubChem CID 10122277) has the molecular formula C33H47N3O6S2 and a molecular weight of 645.89 g/mol. Its IUPAC name is N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
PubChem CID10122277
Molecular FormulaC33H47N3O6S2
Molecular Weight645.89 g/mol
Exact Mass645.29
IUPAC NameN-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)NO)cc12
InChIInChI=1S/C33H47N3O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-30(37)34-24-16-18-26-27-23-25(17-19-28(27)42-29(26)22-24)44(40,41)36-20-21-43-33(2,3)31(36)32(38)35-39/h16-19,22-23,31,39H,4-15,20-21H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyLJBZEXAMJPUYSI-UHFFFAOYSA-N
XLogP7.62
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide?
The IUPAC name of N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide (CID 10122277) is N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide.
What is the SMILES notation for N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide?
The canonical SMILES for N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide is CCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)C3C(=O)NO)cc12.
What is the InChIKey of N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide?
The InChIKey is LJBZEXAMJPUYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-30(37)34-24-16-18-26-27-23-25(17-19-28(27)42-29(26)22-24)44(40,41)36-20-21-43-33(2,3)31(36)32(38)35-39/h16-19,22-23,31,39H,4-15,20-21H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide?
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide has a molecular weight of 645.89 g/mol, XLogP of 7.62, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide is sourced from PubChem (CID 10122277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).