8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline

C28H24F3N5O4S — CID 174647355

IUPAC8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)O)cc2)CC1
InChIInChI=1S/C28H24F3N5O4S/c29-28(30,31)21-8-10-22(11-9-21)33-27(38)35-17-15-34(16-18-35)26(37)20-6-12-23(13-7-20)36(41(39)40)24-5-1-3-19-4-2-14-32-25(19)24/h1-14H,15-18H2,(H,33,38)(H,39,40)
InChIKeyHBQGQOBHCALKBC-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.52
Rot. Bonds5

About 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline

8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline (PubChem CID 174647355) has the molecular formula C28H24F3N5O4S and a molecular weight of 583.59 g/mol. Its IUPAC name is 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline.

Molecular Properties

Compound Name8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
PubChem CID174647355
Molecular FormulaC28H24F3N5O4S
Molecular Weight583.59 g/mol
Exact Mass583.15
IUPAC Name8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)O)cc2)CC1
InChIInChI=1S/C28H24F3N5O4S/c29-28(30,31)21-8-10-22(11-9-21)33-27(38)35-17-15-34(16-18-35)26(37)20-6-12-23(13-7-20)36(41(39)40)24-5-1-3-19-4-2-14-32-25(19)24/h1-14H,15-18H2,(H,33,38)(H,39,40)
InChIKeyHBQGQOBHCALKBC-UHFFFAOYSA-N
XLogP5.52
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline
CID 174659083
8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline
CID 174647379
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
4-[4-(quinolin-8-ylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 70810616
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
N-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634872
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
N-(4-acetylphenyl)-4-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperazine-1-carboxamide
CID 58899814
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11349537

Frequently Asked Questions

What is the IUPAC name of 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline?
The IUPAC name of 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline (CID 174647355) is 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline.
What is the SMILES notation for 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline?
The canonical SMILES for 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)O)cc2)CC1.
What is the InChIKey of 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline?
The InChIKey is HBQGQOBHCALKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4S/c29-28(30,31)21-8-10-22(11-9-21)33-27(38)35-17-15-34(16-18-35)26(37)20-6-12-23(13-7-20)36(41(39)40)24-5-1-3-19-4-2-14-32-25(19)24/h1-14H,15-18H2,(H,33,38)(H,39,40).
What are the key properties of 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline?
8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline has a molecular weight of 583.59 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline is sourced from PubChem (CID 174647355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).