N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

C22H35N5O4S — CID 110199958

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)CCNC(=O)CC2)c1
InChIInChI=1S/C22H35N5O4S/c1-26-16-21(25-17-26)32(30,31)27-14-5-8-19(10-13-23-20(28)11-15-27)22(29)24-12-9-18-6-3-2-4-7-18/h6,16-17,19H,2-5,7-15H2,1H3,(H,23,28)(H,24,29)
InChIKeyFYKBHMMNZQLCDY-UHFFFAOYSA-N
MW465.62 g/mol
LogP1.72
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199958) has the molecular formula C22H35N5O4S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199958
Molecular FormulaC22H35N5O4S
Molecular Weight465.62 g/mol
Exact Mass465.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)CCNC(=O)CC2)c1
InChIInChI=1S/C22H35N5O4S/c1-26-16-21(25-17-26)32(30,31)27-14-5-8-19(10-13-23-20(28)11-15-27)22(29)24-12-9-18-6-3-2-4-7-18/h6,16-17,19H,2-5,7-15H2,1H3,(H,23,28)(H,24,29)
InChIKeyFYKBHMMNZQLCDY-UHFFFAOYSA-N
XLogP1.72
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-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]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199958) is N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is Cn1cnc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)CCNC(=O)CC2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is FYKBHMMNZQLCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4S/c1-26-16-21(25-17-26)32(30,31)27-14-5-8-19(10-13-23-20(28)11-15-27)22(29)24-12-9-18-6-3-2-4-7-18/h6,16-17,19H,2-5,7-15H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).