4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide

C36H32F3N5O4S — CID 174703248

IUPAC4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C4(c5ccccc5)CC4)CC3)cc2OC(F)(F)F)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C36H32F3N5O4S/c37-36(38,39)48-31-22-25(34(45)43-18-20-44(21-19-43)35(15-16-35)26-8-2-1-3-9-26)11-13-30(31)42-49(46,47)32-14-12-27(40)23-29(32)28-10-4-6-24-7-5-17-41-33(24)28/h1-14,17,22-23,42H,15-16,18-21,40H2
InChIKeyRBJUDVRNBGBUQH-UHFFFAOYSA-N
MW687.74 g/mol
LogP6.63
Rot. Bonds8

About 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 174703248) has the molecular formula C36H32F3N5O4S and a molecular weight of 687.74 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
PubChem CID174703248
Molecular FormulaC36H32F3N5O4S
Molecular Weight687.74 g/mol
Exact Mass687.21
IUPAC Name4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C4(c5ccccc5)CC4)CC3)cc2OC(F)(F)F)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C36H32F3N5O4S/c37-36(38,39)48-31-22-25(34(45)43-18-20-44(21-19-43)35(15-16-35)26-8-2-1-3-9-26)11-13-30(31)42-49(46,47)32-14-12-27(40)23-29(32)28-10-4-6-24-7-5-17-41-33(24)28/h1-14,17,22-23,42H,15-16,18-21,40H2
InChIKeyRBJUDVRNBGBUQH-UHFFFAOYSA-N
XLogP6.63
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.74
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-[4-(1H-imidazol-5-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 150897432
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 174841950
4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151820038
N-[4-[4-[(2Z)-2-(methylamino)penta-2,4-dienyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 89180133
4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 151856740
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635215
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
[5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]-2-(quinolin-8-ylsulfonylamino)phenyl] 2,2,2-trifluoroacetate
CID 123644667
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028
N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404473

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 174703248) is 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C4(c5ccccc5)CC4)CC3)cc2OC(F)(F)F)c(-c2cccc3cccnc23)c1.
What is the InChIKey of 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The InChIKey is RBJUDVRNBGBUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O4S/c37-36(38,39)48-31-22-25(34(45)43-18-20-44(21-19-43)35(15-16-35)26-8-2-1-3-9-26)11-13-30(31)42-49(46,47)32-14-12-27(40)23-29(32)28-10-4-6-24-7-5-17-41-33(24)28/h1-14,17,22-23,42H,15-16,18-21,40H2.
What are the key properties of 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 687.74 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 174703248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).