4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide

C45H41F3N8O4S2 — CID 123433612

IUPAC4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCC(CCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3ccccc23)n1)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C45H41F3N8O4S2/c1-29(30-15-20-33(21-16-30)61(57,58)54-43-28-41(45(46,47)48)52-56(43)39-13-7-12-38-36(39)10-8-25-49-38)14-19-32-27-42(53-62(59,60)34-22-17-31(18-23-34)44(2,3)4)55(51-32)40-24-26-50-37-11-6-5-9-35(37)40/h5-13,15-18,20-29,53-54H,14,19H2,1-4H3
InChIKeyIMQCFXSAGSANMI-UHFFFAOYSA-N
MW879.00 g/mol
LogP9.81
Rot. Bonds12

About 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide

4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 123433612) has the molecular formula C45H41F3N8O4S2 and a molecular weight of 879.00 g/mol. Its IUPAC name is 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID123433612
Molecular FormulaC45H41F3N8O4S2
Molecular Weight879.00 g/mol
Exact Mass878.26
IUPAC Name4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCC(CCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3ccccc23)n1)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C45H41F3N8O4S2/c1-29(30-15-20-33(21-16-30)61(57,58)54-43-28-41(45(46,47)48)52-56(43)39-13-7-12-38-36(39)10-8-25-49-38)14-19-32-27-42(53-62(59,60)34-22-17-31(18-23-34)44(2,3)4)55(51-32)40-24-26-50-37-11-6-5-9-35(37)40/h5-13,15-18,20-29,53-54H,14,19H2,1-4H3
InChIKeyIMQCFXSAGSANMI-UHFFFAOYSA-N
XLogP9.81
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.00
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide (CID 123433612) is 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide is CC(CCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3ccccc23)n1)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is IMQCFXSAGSANMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F3N8O4S2/c1-29(30-15-20-33(21-16-30)61(57,58)54-43-28-41(45(46,47)48)52-56(43)39-13-7-12-38-36(39)10-8-25-49-38)14-19-32-27-42(53-62(59,60)34-22-17-31(18-23-34)44(2,3)4)55(51-32)40-24-26-50-37-11-6-5-9-35(37)40/h5-13,15-18,20-29,53-54H,14,19H2,1-4H3.
What are the key properties of 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 879.00 g/mol, XLogP of 9.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-4-ylpyrazol-3-yl]butan-2-yl]-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 123433612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).