N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide

C17H17N3O4S2 — CID 3327028

IUPACN-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C1CCCC(=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1
InChIInChI=1S/C17H17N3O4S2/c21-15-4-1-3-14(11-15)18-19-17(22)12-6-8-13(9-7-12)20-26(23,24)16-5-2-10-25-16/h2,5-10,20H,1,3-4,11H2,(H,19,22)
InChIKeyNHONYNQEJPMGQE-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.78
Rot. Bonds5

About N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide

N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 3327028) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID3327028
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESO=C1CCCC(=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1
InChIInChI=1S/C17H17N3O4S2/c21-15-4-1-3-14(11-15)18-19-17(22)12-6-8-13(9-7-12)20-26(23,24)16-5-2-10-25-16/h2,5-10,20H,1,3-4,11H2,(H,19,22)
InChIKeyNHONYNQEJPMGQE-UHFFFAOYSA-N
XLogP2.78
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide (CID 3327028) is N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide is O=C1CCCC(=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1.
What is the InChIKey of N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is NHONYNQEJPMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c21-15-4-1-3-14(11-15)18-19-17(22)12-6-8-13(9-7-12)20-26(23,24)16-5-2-10-25-16/h2,5-10,20H,1,3-4,11H2,(H,19,22).
What are the key properties of N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide?
N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 391.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxocyclohexylidene)amino]-4-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 3327028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).