N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide

C25H29F2N3O4S2 — CID 145182912

IUPACN-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide
SMILESCCN(CC1C=C(/C=C(\N=N\C)c2c(F)cccc2F)CCC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C25H29F2N3O4S2/c1-4-30(36(33,34)24-14-6-5-13-23(24)35(3,31)32)17-19-10-7-9-18(15-19)16-22(29-28-2)25-20(26)11-8-12-21(25)27/h5-6,8,11-16,19H,4,7,9-10,17H2,1-3H3/b22-16-,29-28+
InChIKeyOSWNXEHYURYASS-MANIDQGKSA-N
MW537.65 g/mol
LogP5.23
Rot. Bonds9

About N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide

N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide (PubChem CID 145182912) has the molecular formula C25H29F2N3O4S2 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide
PubChem CID145182912
Molecular FormulaC25H29F2N3O4S2
Molecular Weight537.65 g/mol
Exact Mass537.16
IUPAC NameN-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide
SMILESCCN(CC1C=C(/C=C(\N=N\C)c2c(F)cccc2F)CCC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C25H29F2N3O4S2/c1-4-30(36(33,34)24-14-6-5-13-23(24)35(3,31)32)17-19-10-7-9-18(15-19)16-22(29-28-2)25-20(26)11-8-12-21(25)27/h5-6,8,11-16,19H,4,7,9-10,17H2,1-3H3/b22-16-,29-28+
InChIKeyOSWNXEHYURYASS-MANIDQGKSA-N
XLogP5.23
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[(Z)-2-(2,6-difluorophenyl)-2-(ethyldiazenyl)ethenyl]cycloheptyl]methyl]-N-ethyl-2-fluorobenzenesulfonamide;ethane
CID 145182937
N-(cyclobutylmethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 107398325
N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide
CID 134343475
N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide
CID 134343401
N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957801
N-(cyanomethyl)-N-ethyl-2-methylsulfonylbenzenesulfonamide
CID 86861078
1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-disulfonamide
CID 3900555
N-(2-aminoethyl)-N-ethyl-2-fluorobenzenesulfonamide;ethane
CID 91216358
N-(2-bromoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 80675750
[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea
CID 134343351
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide (CID 145182912) is N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide is CCN(CC1C=C(/C=C(\N=N\C)c2c(F)cccc2F)CCC1)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide?
The InChIKey is OSWNXEHYURYASS-MANIDQGKSA-N. The full InChI is InChI=1S/C25H29F2N3O4S2/c1-4-30(36(33,34)24-14-6-5-13-23(24)35(3,31)32)17-19-10-7-9-18(15-19)16-22(29-28-2)25-20(26)11-8-12-21(25)27/h5-6,8,11-16,19H,4,7,9-10,17H2,1-3H3/b22-16-,29-28+.
What are the key properties of N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide?
N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 145182912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).