3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

C36H43F3N4O3S — CID 129042966

IUPAC3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESC/C=N/c1c(C2CCCCCCCCC2)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C36H43F3N4O3S/c1-2-40-34-32(27-12-8-6-4-3-5-7-9-13-27)16-11-17-33(34)47(45,46)41-30-20-18-28(19-21-30)35(44)43-24-22-42(23-25-43)31-15-10-14-29(26-31)36(37,38)39/h2,10-11,14-21,26-27,41H,3-9,12-13,22-25H2,1H3/b40-2+
InChIKeyHCMPFRDANADSNL-ZFMLXWAGSA-N
MW668.83 g/mol
LogP8.80
Rot. Bonds7

About 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 129042966) has the molecular formula C36H43F3N4O3S and a molecular weight of 668.83 g/mol. Its IUPAC name is 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID129042966
Molecular FormulaC36H43F3N4O3S
Molecular Weight668.83 g/mol
Exact Mass668.30
IUPAC Name3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESC/C=N/c1c(C2CCCCCCCCC2)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C36H43F3N4O3S/c1-2-40-34-32(27-12-8-6-4-3-5-7-9-13-27)16-11-17-33(34)47(45,46)41-30-20-18-28(19-21-30)35(44)43-24-22-42(23-25-43)31-15-10-14-29(26-31)36(37,38)39/h2,10-11,14-21,26-27,41H,3-9,12-13,22-25H2,1H3/b40-2+
InChIKeyHCMPFRDANADSNL-ZFMLXWAGSA-N
XLogP8.80
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(cycloheptylmethylideneamino)-3-methyl-N-[4-[4-(3-propan-2-yloxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 146321437
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 2956194
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
N-[4-[4-(3-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 170073955
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-[dimethylsulfamoyl(methyl)amino]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 92664254
N-[3-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46772565
N-[2-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43876499
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
4-[4-(dimethylamino)piperidine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55644519
4-(4-hydroxypiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134014786
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride
CID 67999107

Frequently Asked Questions

What is the IUPAC name of 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 129042966) is 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is C/C=N/c1c(C2CCCCCCCCC2)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is HCMPFRDANADSNL-ZFMLXWAGSA-N. The full InChI is InChI=1S/C36H43F3N4O3S/c1-2-40-34-32(27-12-8-6-4-3-5-7-9-13-27)16-11-17-33(34)47(45,46)41-30-20-18-28(19-21-30)35(44)43-24-22-42(23-25-43)31-15-10-14-29(26-31)36(37,38)39/h2,10-11,14-21,26-27,41H,3-9,12-13,22-25H2,1H3/b40-2+.
What are the key properties of 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 668.83 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclodecyl-2-(ethylideneamino)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 129042966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).