4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide

C33H29F3N6O3S — CID 150402637

IUPAC4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2C(F)(F)F)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C33H29F3N6O3S/c34-33(35,36)28-19-24(32(43)42-17-15-41(16-18-42)21-22-10-13-38-14-11-22)6-8-29(28)40-46(44,45)30-9-7-25(37)20-27(30)26-5-1-3-23-4-2-12-39-31(23)26/h1-14,19-20,40H,15-18,21,37H2
InChIKeyHEBYKZFZZWRSFS-UHFFFAOYSA-N
MW646.70 g/mol
LogP5.66
Rot. Bonds7

About 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 150402637) has the molecular formula C33H29F3N6O3S and a molecular weight of 646.70 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide
PubChem CID150402637
Molecular FormulaC33H29F3N6O3S
Molecular Weight646.70 g/mol
Exact Mass646.20
IUPAC Name4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2C(F)(F)F)c(-c2cccc3cccnc23)c1
InChIInChI=1S/C33H29F3N6O3S/c34-33(35,36)28-19-24(32(43)42-17-15-41(16-18-42)21-22-10-13-38-14-11-22)6-8-29(28)40-46(44,45)30-9-7-25(37)20-27(30)26-5-1-3-23-4-2-12-39-31(23)26/h1-14,19-20,40H,15-18,21,37H2
InChIKeyHEBYKZFZZWRSFS-UHFFFAOYSA-N
XLogP5.66
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 150402637) is 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccncc4)CC3)cc2C(F)(F)F)c(-c2cccc3cccnc23)c1.
What is the InChIKey of 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The InChIKey is HEBYKZFZZWRSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O3S/c34-33(35,36)28-19-24(32(43)42-17-15-41(16-18-42)21-22-10-13-38-14-11-22)6-8-29(28)40-46(44,45)30-9-7-25(37)20-27(30)26-5-1-3-23-4-2-12-39-31(23)26/h1-14,19-20,40H,15-18,21,37H2.
What are the key properties of 4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide?
4-amino-N-[4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 646.70 g/mol, XLogP of 5.66, 7 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-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 150402637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).