N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

C24H30N2O3S — CID 2198376

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H30N2O3S/c1-19-8-6-7-11-22(19)18-26(30(2,28)29)23-14-12-21(13-15-23)24(27)25-17-16-20-9-4-3-5-10-20/h6-9,11-15H,3-5,10,16-18H2,1-2H3,(H,25,27)
InChIKeyUMTYLSXVJDNQNP-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.58
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 2198376) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID2198376
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H30N2O3S/c1-19-8-6-7-11-22(19)18-26(30(2,28)29)23-14-12-21(13-15-23)24(27)25-17-16-20-9-4-3-5-10-20/h6-9,11-15H,3-5,10,16-18H2,1-2H3,(H,25,27)
InChIKeyUMTYLSXVJDNQNP-UHFFFAOYSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 2198376) is N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccccc1CN(c1ccc(C(=O)NCCC2=CCCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is UMTYLSXVJDNQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-19-8-6-7-11-22(19)18-26(30(2,28)29)23-14-12-21(13-15-23)24(27)25-17-16-20-9-4-3-5-10-20/h6-9,11-15H,3-5,10,16-18H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 426.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 2198376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).