4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

C34H30F3N5O3S — CID 151856740

IUPAC4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCC(c1ccc(F)c(F)c1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C34H30F3N5O3S/c1-21(26-12-13-29(35)32(37)31(26)36)41-16-18-42(19-17-41)34(43)23-7-10-25(11-8-23)40-46(44,45)30-14-9-24(38)20-28(30)27-6-2-4-22-5-3-15-39-33(22)27/h2-15,20-21,40H,16-19,38H2,1H3
InChIKeySJVQHDSYLXMLRT-UHFFFAOYSA-N
MW645.71 g/mol
LogP6.22
Rot. Bonds7

About 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 151856740) has the molecular formula C34H30F3N5O3S and a molecular weight of 645.71 g/mol. Its IUPAC name is 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID151856740
Molecular FormulaC34H30F3N5O3S
Molecular Weight645.71 g/mol
Exact Mass645.20
IUPAC Name4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCC(c1ccc(F)c(F)c1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C34H30F3N5O3S/c1-21(26-12-13-29(35)32(37)31(26)36)41-16-18-42(19-17-41)34(43)23-7-10-25(11-8-23)40-46(44,45)30-14-9-24(38)20-28(30)27-6-2-4-22-5-3-15-39-33(22)27/h2-15,20-21,40H,16-19,38H2,1H3
InChIKeySJVQHDSYLXMLRT-UHFFFAOYSA-N
XLogP6.22
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 56.22
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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Related Compounds

N-[4-[4-[1-(2-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404667
N-[4-[4-[1-(3,4-difluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404592
4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151820038
N-[4-[4-[2-(2,3,6-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70980507
4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151122673
4-amino-N-[4-[(2R)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151122674
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
4-amino-N-[4-[4-(1-phenylcyclopropyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 174703248
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634873
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 151856740) is 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is CC(c1ccc(F)c(F)c1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3-c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is SJVQHDSYLXMLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O3S/c1-21(26-12-13-29(35)32(37)31(26)36)41-16-18-42(19-17-41)34(43)23-7-10-25(11-8-23)40-46(44,45)30-14-9-24(38)20-28(30)27-6-2-4-22-5-3-15-39-33(22)27/h2-15,20-21,40H,16-19,38H2,1H3.
What are the key properties of 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 645.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 151856740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).