N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane

C28H38F3N3O2S — CID 145182937

IUPACN-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane
SMILESCC.CC/N=N/C(=C\C1CCCC(CN(CC)S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1F
InChIInChI=1S/C26H32F3N3O2S.C2H6/c1-3-30-31-24(26-22(28)12-8-13-23(26)29)17-19-9-7-10-20(16-15-19)18-32(4-2)35(33,34)25-14-6-5-11-21(25)27;1-2/h5-6,8,11-14,17,19-20H,3-4,7,9-10,15-16,18H2,1-2H3;1-2H3/b24-17-,31-30+;
InChIKeyIBAXZPYGQVMGDA-CHNCCSIRSA-N
MW537.69 g/mol
LogP7.85
Rot. Bonds9

About N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane

N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane (PubChem CID 145182937) has the molecular formula C28H38F3N3O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane
PubChem CID145182937
Molecular FormulaC28H38F3N3O2S
Molecular Weight537.69 g/mol
Exact Mass537.26
IUPAC NameN-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane
SMILESCC.CC/N=N/C(=C\C1CCCC(CN(CC)S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1F
InChIInChI=1S/C26H32F3N3O2S.C2H6/c1-3-30-31-24(26-22(28)12-8-13-23(26)29)17-19-9-7-10-20(16-15-19)18-32(4-2)35(33,34)25-14-6-5-11-21(25)27;1-2/h5-6,8,11-14,17,19-20H,3-4,7,9-10,15-16,18H2,1-2H3;1-2H3/b24-17-,31-30+;
InChIKeyIBAXZPYGQVMGDA-CHNCCSIRSA-N
XLogP7.85
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 107398325
N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide
CID 145182912
N-(cyclobutylmethyl)-N-ethyl-2-(hydroxymethyl)benzenesulfonamide
CID 107402685
N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957801
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952
4-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 107402875
N-(2-aminoethyl)-N-ethyl-2-fluorobenzenesulfonamide;ethane
CID 91216358
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
2-chloro-N-(cyclobutylmethyl)-N-ethylpyridine-3-sulfonamide
CID 107398331
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
2-amino-N-(cyclobutylmethyl)-N-ethyl-5-fluorobenzenesulfonamide
CID 107397005

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane?
The IUPAC name of N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane (CID 145182937) is N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane.
What is the SMILES notation for N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane?
The canonical SMILES for N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane is CC.CC/N=N/C(=C\C1CCCC(CN(CC)S(=O)(=O)c2ccccc2F)CC1)c1c(F)cccc1F.
What is the InChIKey of N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane?
The InChIKey is IBAXZPYGQVMGDA-CHNCCSIRSA-N. The full InChI is InChI=1S/C26H32F3N3O2S.C2H6/c1-3-30-31-24(26-22(28)12-8-13-23(26)29)17-19-9-7-10-20(16-15-19)18-32(4-2)35(33,34)25-14-6-5-11-21(25)27;1-2/h5-6,8,11-14,17,19-20H,3-4,7,9-10,15-16,18H2,1-2H3;1-2H3/b24-17-,31-30+;.
What are the key properties of N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane?
N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane has a molecular weight of 537.69 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane is sourced from PubChem (CID 145182937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).