2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide

C29H27ClF3N3O4S — CID 21075566

IUPAC2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(CN(C(C(N)=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H27ClF3N3O4S/c1-2-3-15-40-25-17-26(29(31,32)33)35-24-14-9-19(16-23(24)25)18-36(27(28(34)37)20-7-5-4-6-8-20)41(38,39)22-12-10-21(30)11-13-22/h4-14,16-17,27H,2-3,15,18H2,1H3,(H2,34,37)
InChIKeyXSVFGNKYDQKXLY-UHFFFAOYSA-N
MW606.07 g/mol
LogP6.50
Rot. Bonds11

About 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide

2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide (PubChem CID 21075566) has the molecular formula C29H27ClF3N3O4S and a molecular weight of 606.07 g/mol. Its IUPAC name is 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
PubChem CID21075566
Molecular FormulaC29H27ClF3N3O4S
Molecular Weight606.07 g/mol
Exact Mass605.14
IUPAC Name2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(CN(C(C(N)=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H27ClF3N3O4S/c1-2-3-15-40-25-17-26(29(31,32)33)35-24-14-9-19(16-23(24)25)18-36(27(28(34)37)20-7-5-4-6-8-20)41(38,39)22-12-10-21(30)11-13-22/h4-14,16-17,27H,2-3,15,18H2,1H3,(H2,34,37)
InChIKeyXSVFGNKYDQKXLY-UHFFFAOYSA-N
XLogP6.50
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.07
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 21075529
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075524
2-[(4-chlorophenyl)sulfonyl-[[3-(difluoromethoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075497
2-[(4-chlorophenyl)sulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075487
2-[(4-chlorophenyl)sulfonyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-2-phenylacetamide
CID 174508550
2-[(4-chlorophenyl)sulfonyl-[[3-(2-fluorophenoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075488
2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
CID 21075502
2-[(4-chlorophenyl)sulfonyl-[[4-(thiadiazol-4-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075505
(2R)-2-[(4-chlorophenyl)sulfonyl-[2-[2-(trifluoromethyl)phenyl]ethyl]amino]-2-phenylacetamide
CID 174508527
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 11620236
(2R)-2-[(4-chlorophenyl)sulfonyl-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-2-phenylacetamide
CID 174522740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide?
The IUPAC name of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide (CID 21075566) is 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide.
What is the SMILES notation for 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide?
The canonical SMILES for 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide is CCCCOc1cc(C(F)(F)F)nc2ccc(CN(C(C(N)=O)c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide?
The InChIKey is XSVFGNKYDQKXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O4S/c1-2-3-15-40-25-17-26(29(31,32)33)35-24-14-9-19(16-23(24)25)18-36(27(28(34)37)20-7-5-4-6-8-20)41(38,39)22-12-10-21(30)11-13-22/h4-14,16-17,27H,2-3,15,18H2,1H3,(H2,34,37).
What are the key properties of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide?
2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide has a molecular weight of 606.07 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide is sourced from PubChem (CID 21075566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).