4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

C35H32F3N5O3S — CID 150498828

IUPAC4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESCC(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)[C@H](C)C1
InChIInChI=1S/C35H32F3N5O3S/c1-21-20-42(22(2)25-17-30(36)33(38)31(37)18-25)15-16-43(21)35(44)24-8-11-27(12-9-24)41-47(45,46)32-13-10-26(39)19-29(32)28-7-3-5-23-6-4-14-40-34(23)28/h3-14,17-19,21-22,41H,15-16,20,39H2,1-2H3/t21-,22?/m1/s1
InChIKeyHXJFUAKDOMWESO-ZMFCMNQTSA-N
MW659.73 g/mol
LogP6.61
Rot. Bonds7

About 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 150498828) has the molecular formula C35H32F3N5O3S and a molecular weight of 659.73 g/mol. Its IUPAC name is 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
PubChem CID150498828
Molecular FormulaC35H32F3N5O3S
Molecular Weight659.73 g/mol
Exact Mass659.22
IUPAC Name4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESCC(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)[C@H](C)C1
InChIInChI=1S/C35H32F3N5O3S/c1-21-20-42(22(2)25-17-30(36)33(38)31(37)18-25)15-16-43(21)35(44)24-8-11-27(12-9-24)41-47(45,46)32-13-10-26(39)19-29(32)28-7-3-5-23-6-4-14-40-34(23)28/h3-14,17-19,21-22,41H,15-16,20,39H2,1-2H3/t21-,22?/m1/s1
InChIKeyHXJFUAKDOMWESO-ZMFCMNQTSA-N
XLogP6.61
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 150498828) is 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is CC(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)[C@H](C)C1.
What is the InChIKey of 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The InChIKey is HXJFUAKDOMWESO-ZMFCMNQTSA-N. The full InChI is InChI=1S/C35H32F3N5O3S/c1-21-20-42(22(2)25-17-30(36)33(38)31(37)18-25)15-16-43(21)35(44)24-8-11-27(12-9-24)41-47(45,46)32-13-10-26(39)19-29(32)28-7-3-5-23-6-4-14-40-34(23)28/h3-14,17-19,21-22,41H,15-16,20,39H2,1-2H3/t21-,22?/m1/s1.
What are the key properties of 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 659.73 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(2R)-2-methyl-4-[1-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 150498828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).