N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C17H21N3O4S — CID 126457199

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2N1
InChIInChI=1S/C17H21N3O4S/c21-16-11-17(22)20-15-10-13(6-7-14(15)19-16)25(23,24)18-9-8-12-4-2-1-3-5-12/h4,6-7,10,18H,1-3,5,8-9,11H2,(H,19,21)(H,20,22)
InChIKeyQBXODFVYJAQKNL-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.14
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 126457199) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID126457199
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2N1
InChIInChI=1S/C17H21N3O4S/c21-16-11-17(22)20-15-10-13(6-7-14(15)19-16)25(23,24)18-9-8-12-4-2-1-3-5-12/h4,6-7,10,18H,1-3,5,8-9,11H2,(H,19,21)(H,20,22)
InChIKeyQBXODFVYJAQKNL-UHFFFAOYSA-N
XLogP2.14
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-bromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 62058693
4-amino-3-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 107855942
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 110759188
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106164553
N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
CID 1242012
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
N-[2-(cyclohexen-1-yl)ethyl]-4-fluoro-3-methoxybenzenesulfonamide
CID 8721900
3-bromo-4-chloro-N-[2-(cyclopenten-1-yl)ethyl]benzenesulfonamide
CID 106174188
N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 37478389
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-3-fluorobenzenesulfonamide
CID 103844649
N-[2-(cyclohexen-1-yl)ethyl]-4-hexylbenzenesulfonamide
CID 84556978

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 126457199) is N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is O=C1CC(=O)Nc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2N1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is QBXODFVYJAQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-16-11-17(22)20-15-10-13(6-7-14(15)19-16)25(23,24)18-9-8-12-4-2-1-3-5-12/h4,6-7,10,18H,1-3,5,8-9,11H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 126457199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).