4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide

C70H68F5N13O7S3 — CID 158398872

IUPAC4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(C)(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(N)=O)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C24H24F2N4O2S.C23H21F3N4O2S.C23H23N5O3S/c1-23(2,3)16-10-12-17(13-11-16)33(31,32)29-22-15-21(24(4,25)26)28-30(22)20-9-5-8-19-18(20)7-6-14-27-19;1-22(2,3)15-9-11-16(12-10-15)33(31,32)29-21-14-20(23(24,25)26)28-30(21)19-8-4-7-18-17(19)6-5-13-27-18;1-23(2,3)15-9-11-16(12-10-15)32(30,31)27-21-14-19(22(24)29)26-28(21)20-8-4-7-18-17(20)6-5-13-25-18/h5-15,29H,1-4H3;4-14,29H,1-3H3;4-14,27H,1-3H3,(H2,24,29)
InChIKeyGXVXOFJMBYHMJY-UHFFFAOYSA-N
MW1394.59 g/mol
LogP14.79
Rot. Bonds14

About 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 158398872) has the molecular formula C70H68F5N13O7S3 and a molecular weight of 1394.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID158398872
Molecular FormulaC70H68F5N13O7S3
Molecular Weight1394.59 g/mol
Exact Mass1393.44
IUPAC Name4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(C)(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(N)=O)nn2-c2cccc3ncccc23)cc1
InChIInChI=1S/C24H24F2N4O2S.C23H21F3N4O2S.C23H23N5O3S/c1-23(2,3)16-10-12-17(13-11-16)33(31,32)29-22-15-21(24(4,25)26)28-30(22)20-9-5-8-19-18(20)7-6-14-27-19;1-22(2,3)15-9-11-16(12-10-15)33(31,32)29-21-14-20(23(24,25)26)28-30(21)19-8-4-7-18-17(19)6-5-13-27-18;1-23(2,3)15-9-11-16(12-10-15)32(30,31)27-21-14-19(22(24)29)26-28(21)20-8-4-7-18-17(20)6-5-13-25-18/h5-15,29H,1-4H3;4-14,29H,1-3H3;4-14,27H,1-3H3,(H2,24,29)
InChIKeyGXVXOFJMBYHMJY-UHFFFAOYSA-N
XLogP14.79
TPSA273.73 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.59
LogP ≤ 514.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-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-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide (CID 158398872) is 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(C)(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3ncccc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C(N)=O)nn2-c2cccc3ncccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is GXVXOFJMBYHMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2S.C23H21F3N4O2S.C23H23N5O3S/c1-23(2,3)16-10-12-17(13-11-16)33(31,32)29-22-15-21(24(4,25)26)28-30(22)20-9-5-8-19-18(20)7-6-14-27-19;1-22(2,3)15-9-11-16(12-10-15)33(31,32)29-21-14-20(23(24,25)26)28-30(21)19-8-4-7-18-17(19)6-5-13-27-18;1-23(2,3)15-9-11-16(12-10-15)32(30,31)27-21-14-19(22(24)29)26-28(21)20-8-4-7-18-17(20)6-5-13-25-18/h5-15,29H,1-4H3;4-14,29H,1-3H3;4-14,27H,1-3H3,(H2,24,29).
What are the key properties of 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 1394.59 g/mol, XLogP of 14.79, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-1-quinolin-5-ylpyrazole-3-carboxamide;4-tert-butyl-N-[1-quinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 158398872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).