N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide

C27H35F3N2O4S2 — CID 18713949

IUPACN-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)C1CC=C(c2ccc(CCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H35F3N2O4S2/c1-19(2)37(33,34)32-18-20(3)22-8-10-24(11-9-22)23-6-4-21(5-7-23)16-17-31-38(35,36)26-14-12-25(13-15-26)27(28,29)30/h4-7,10,12-15,19-20,22,31-32H,8-9,11,16-18H2,1-3H3
InChIKeyLURQEFQFGWBOMF-UHFFFAOYSA-N
MW572.72 g/mol
LogP5.37
Rot. Bonds11

About N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 18713949) has the molecular formula C27H35F3N2O4S2 and a molecular weight of 572.72 g/mol. Its IUPAC name is N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID18713949
Molecular FormulaC27H35F3N2O4S2
Molecular Weight572.72 g/mol
Exact Mass572.20
IUPAC NameN-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)C1CC=C(c2ccc(CCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H35F3N2O4S2/c1-19(2)37(33,34)32-18-20(3)22-8-10-24(11-9-22)23-6-4-21(5-7-23)16-17-31-38(35,36)26-14-12-25(13-15-26)27(28,29)30/h4-7,10,12-15,19-20,22,31-32H,8-9,11,16-18H2,1-3H3
InChIKeyLURQEFQFGWBOMF-UHFFFAOYSA-N
XLogP5.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mibampator
CID 9889366
LY 392098
CID 9927707
4-{2-[(Phenylsulfonyl)amino]ethyl}benzenesulfonamide
CID 2217668
Aromatic/heteroaromatic sulfonamide 35
CID 11553012
4-methyl-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 976424
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1-sulfonamide
CID 1018257
Propane-2-sulfonic acid (2-biphenyl-4-yl-propyl)-amide
CID 10829310
Propane-2-sulfonic acid [2-(4''-methyl-biphenyl-4-yl)-propyl]-amide
CID 10853988
4-(2-Trifluoromethanesulfonylamino-ethyl)-benzenesulfonamide
CID 4616277
4-[2-(4-Fluorobenzenesulfonamido)ethyl]benzene-1-sulfonamide
CID 5157031
2,3,4,5,6-Pentafluoro-N-[2-(4-sulfamoyl-phenyl)-ethyl]-benzenesulfonamide
CID 10670278
4-[2-(Heptadecafluorooctane-1-sulfonylamino)-ethyl]-benzenesulfonamide
CID 10723227

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 18713949) is N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide is CC(CNS(=O)(=O)C(C)C)C1CC=C(c2ccc(CCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LURQEFQFGWBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O4S2/c1-19(2)37(33,34)32-18-20(3)22-8-10-24(11-9-22)23-6-4-21(5-7-23)16-17-31-38(35,36)26-14-12-25(13-15-26)27(28,29)30/h4-7,10,12-15,19-20,22,31-32H,8-9,11,16-18H2,1-3H3.
What are the key properties of N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 572.72 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexen-1-yl]phenyl]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18713949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).