N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide

C33H36F4N6O3S — CID 176537424

IUPACN-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2c(c1/C(N)=C/N(N)CC1CCN(CCNS(=O)(=O)c3ccc(C4C=CC=CC4C(F)(F)F)cc3)CC1)=CC(F)=C=C=2
InChIInChI=1S/C33H36F4N6O3S/c1-21(44)32-31(27-18-24(34)8-11-30(27)41-32)29(38)20-43(39)19-22-12-15-42(16-13-22)17-14-40-47(45,46)25-9-6-23(7-10-25)26-4-2-3-5-28(26)33(35,36)37/h2-7,9-10,18,20,22,26,28,40-41H,12-17,19,38-39H2,1H3/b29-20-
InChIKeyZOFDWJPMYACETN-BRPDVVIDSA-N
MW672.75 g/mol
LogP2.91
Rot. Bonds11

About N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide

N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide (PubChem CID 176537424) has the molecular formula C33H36F4N6O3S and a molecular weight of 672.75 g/mol. Its IUPAC name is N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide
PubChem CID176537424
Molecular FormulaC33H36F4N6O3S
Molecular Weight672.75 g/mol
Exact Mass672.25
IUPAC NameN-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2c(c1/C(N)=C/N(N)CC1CCN(CCNS(=O)(=O)c3ccc(C4C=CC=CC4C(F)(F)F)cc3)CC1)=CC(F)=C=C=2
InChIInChI=1S/C33H36F4N6O3S/c1-21(44)32-31(27-18-24(34)8-11-30(27)41-32)29(38)20-43(39)19-22-12-15-42(16-13-22)17-14-40-47(45,46)25-9-6-23(7-10-25)26-4-2-3-5-28(26)33(35,36)37/h2-7,9-10,18,20,22,26,28,40-41H,12-17,19,38-39H2,1H3/b29-20-
InChIKeyZOFDWJPMYACETN-BRPDVVIDSA-N
XLogP2.91
TPSA137.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.75
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-(2-fluoro-6-methoxyphenyl)benzenesulfonamide
CID 176537437
N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide
CID 162435083
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940698
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940705
2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 166940387
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169040954
2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 162435522
N-[2-[1-(2-aminoethyl)piperidin-4-yl]ethyl]-4-methoxybenzenesulfonamide
CID 91470712
4-acetyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 74228948
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
4-[3-(4-methylpiperidin-1-yl)propylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 8844139
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide (CID 176537424) is N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide is CC(=O)c1[nH]c2c(c1/C(N)=C/N(N)CC1CCN(CCNS(=O)(=O)c3ccc(C4C=CC=CC4C(F)(F)F)cc3)CC1)=CC(F)=C=C=2.
What is the InChIKey of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
The InChIKey is ZOFDWJPMYACETN-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H36F4N6O3S/c1-21(44)32-31(27-18-24(34)8-11-30(27)41-32)29(38)20-43(39)19-22-12-15-42(16-13-22)17-14-40-47(45,46)25-9-6-23(7-10-25)26-4-2-3-5-28(26)33(35,36)37/h2-7,9-10,18,20,22,26,28,40-41H,12-17,19,38-39H2,1H3/b29-20-.
What are the key properties of N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide?
N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide has a molecular weight of 672.75 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-4-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 176537424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).