N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide

C22H29N3O4S — CID 5307635

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H29N3O4S/c1-4-25-15-19(22(27)23-13-12-16-8-6-5-7-9-16)21(26)18-14-17(10-11-20(18)25)30(28,29)24(2)3/h8,10-11,14-15H,4-7,9,12-13H2,1-3H3,(H,23,27)
InChIKeyHJTABMAEVMBUTK-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.89
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 5307635) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
PubChem CID5307635
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H29N3O4S/c1-4-25-15-19(22(27)23-13-12-16-8-6-5-7-9-16)21(26)18-14-17(10-11-20(18)25)30(28,29)24(2)3/h8,10-11,14-15H,4-7,9,12-13H2,1-3H3,(H,23,27)
InChIKeyHJTABMAEVMBUTK-UHFFFAOYSA-N
XLogP2.89
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide (CID 5307635) is N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is HJTABMAEVMBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-25-15-19(22(27)23-13-12-16-8-6-5-7-9-16)21(26)18-14-17(10-11-20(18)25)30(28,29)24(2)3/h8,10-11,14-15H,4-7,9,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 5307635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).