N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide

C29H27F3N6O2S — CID 142027144

IUPACN-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)41-25-8-4-7-23(17-25)35-28(40)38(24-15-13-21(14-16-24)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(39)36-27(33)37-34/h4-5,7-17,34H,1-3,6,18H2,(H,35,40)(H2,33,36,39)/b37-34+
InChIKeyKPCHKINMYOWIMW-NFSLGCCLSA-N
MW580.64 g/mol
LogP7.98
Rot. Bonds7

About N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide

N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide (PubChem CID 142027144) has the molecular formula C29H27F3N6O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide.

Molecular Properties

Compound NameN-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
PubChem CID142027144
Molecular FormulaC29H27F3N6O2S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC NameN-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide
SMILES[H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)41-25-8-4-7-23(17-25)35-28(40)38(24-15-13-21(14-16-24)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(39)36-27(33)37-34/h4-5,7-17,34H,1-3,6,18H2,(H,35,40)(H2,33,36,39)/b37-34+
InChIKeyKPCHKINMYOWIMW-NFSLGCCLSA-N
XLogP7.98
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzamide
CID 142027215
3-[[[4-[[amino(diazenyl)methylidene]carbamoyl]phenyl]methyl-(4-cyclohexylphenyl)carbamoyl]amino]-N-butylbenzamide
CID 142027387
4-[[4-(cyclohexen-1-yl)-N-formylanilino]methyl]-N-(diaminomethylidene)benzamide;N-methyl-3-methylsulfanylaniline
CID 142027416
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid
CID 142140733
[N'-[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027518
3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549809
3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67765451
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526560

Frequently Asked Questions

What is the IUPAC name of N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide?
The IUPAC name of N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide (CID 142027144) is N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide.
What is the SMILES notation for N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide?
The canonical SMILES for N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide is [H]/N=N/C(N)=N\C(=O)c1ccc(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide?
The InChIKey is KPCHKINMYOWIMW-NFSLGCCLSA-N. The full InChI is InChI=1S/C29H27F3N6O2S/c30-29(31,32)41-25-8-4-7-23(17-25)35-28(40)38(24-15-13-21(14-16-24)20-5-2-1-3-6-20)18-19-9-11-22(12-10-19)26(39)36-27(33)37-34/h4-5,7-17,34H,1-3,6,18H2,(H,35,40)(H2,33,36,39)/b37-34+.
What are the key properties of N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide?
N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide has a molecular weight of 580.64 g/mol, XLogP of 7.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(diazenyl)methylidene]-4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzamide is sourced from PubChem (CID 142027144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).