5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide

C18H20BrN3O5S2 — CID 4691526

IUPAC5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(Br)s3)cc2)CC(C)O1
InChIInChI=1S/C18H20BrN3O5S2/c1-11-9-22(10-12(2)27-11)29(25,26)14-5-3-13(4-6-14)17(23)20-21-18(24)15-7-8-16(19)28-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJQONHGIVHOSSNF-UHFFFAOYSA-N
MW502.41 g/mol
LogP2.38
Rot. Bonds4

About 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide

5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide (PubChem CID 4691526) has the molecular formula C18H20BrN3O5S2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide
PubChem CID4691526
Molecular FormulaC18H20BrN3O5S2
Molecular Weight502.41 g/mol
Exact Mass501.00
IUPAC Name5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(Br)s3)cc2)CC(C)O1
InChIInChI=1S/C18H20BrN3O5S2/c1-11-9-22(10-12(2)27-11)29(25,26)14-5-3-13(4-6-14)17(23)20-21-18(24)15-7-8-16(19)28-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJQONHGIVHOSSNF-UHFFFAOYSA-N
XLogP2.38
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide (CID 4691526) is 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide is CC1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(Br)s3)cc2)CC(C)O1.
What is the InChIKey of 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide?
The InChIKey is JQONHGIVHOSSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5S2/c1-11-9-22(10-12(2)27-11)29(25,26)14-5-3-13(4-6-14)17(23)20-21-18(24)15-7-8-16(19)28-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide?
5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide has a molecular weight of 502.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 4691526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).