4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide

C94H94ClF2N17O9S4 — CID 157499169

IUPAC4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(C)(F)F)nn2-c2cccc3ncccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cc3ccccc3cn2)n1.Cc1cnc2c(Cl)ccc(-n3nc(C)cc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2c1.[C-]#[N+]Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C24H25ClN4O2S.C24H23N5O2S.C23H22F2N4O3S.C23H24N4O2S/c1-15-12-19-21(11-10-20(25)23(19)26-14-15)29-22(13-16(2)27-29)28-32(30,31)18-8-6-17(7-9-18)24(3,4)5;1-24(2,3)17-10-12-19(13-11-17)32(30,31)28-23-15-18(16-25-4)27-29(23)22-9-5-8-21-20(22)7-6-14-26-21;1-15(2)32-16-9-11-17(12-10-16)33(30,31)28-22-14-21(23(3,24)25)27-29(22)20-8-4-7-19-18(20)6-5-13-26-19;1-16-13-22(26-30(28,29)20-11-9-19(10-12-20)23(2,3)4)27(25-16)21-14-17-7-5-6-8-18(17)15-24-21/h6-14,28H,1-5H3;5-15,28H,16H2,1-3H3;4-15,28H,1-3H3;5-15,26H,1-4H3
InChIKeyBYEUHTLEEIZGAO-UHFFFAOYSA-N
MW1807.61 g/mol
LogP20.67
Rot. Bonds20

About 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide

4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 157499169) has the molecular formula C94H94ClF2N17O9S4 and a molecular weight of 1807.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID157499169
Molecular FormulaC94H94ClF2N17O9S4
Molecular Weight1807.61 g/mol
Exact Mass1805.60
IUPAC Name4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(C)(F)F)nn2-c2cccc3ncccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cc3ccccc3cn2)n1.Cc1cnc2c(Cl)ccc(-n3nc(C)cc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2c1.[C-]#[N+]Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C24H25ClN4O2S.C24H23N5O2S.C23H22F2N4O3S.C23H24N4O2S/c1-15-12-19-21(11-10-20(25)23(19)26-14-15)29-22(13-16(2)27-29)28-32(30,31)18-8-6-17(7-9-18)24(3,4)5;1-24(2,3)17-10-12-19(13-11-17)32(30,31)28-23-15-18(16-25-4)27-29(23)22-9-5-8-21-20(22)7-6-14-26-21;1-15(2)32-16-9-11-17(12-10-16)33(30,31)28-22-14-21(23(3,24)25)27-29(22)20-8-4-7-19-18(20)6-5-13-26-19;1-16-13-22(26-30(28,29)20-11-9-19(10-12-20)23(2,3)4)27(25-16)21-14-17-7-5-6-8-18(17)15-24-21/h6-14,28H,1-5H3;5-15,28H,16H2,1-3H3;4-15,28H,1-3H3;5-15,26H,1-4H3
InChIKeyBYEUHTLEEIZGAO-UHFFFAOYSA-N
XLogP20.67
TPSA321.11 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.61
LogP ≤ 520.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide (CID 157499169) is 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(C)(F)F)nn2-c2cccc3ncccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cc3ccccc3cn2)n1.Cc1cnc2c(Cl)ccc(-n3nc(C)cc3NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2c1.[C-]#[N+]Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is BYEUHTLEEIZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S.C24H23N5O2S.C23H22F2N4O3S.C23H24N4O2S/c1-15-12-19-21(11-10-20(25)23(19)26-14-15)29-22(13-16(2)27-29)28-32(30,31)18-8-6-17(7-9-18)24(3,4)5;1-24(2,3)17-10-12-19(13-11-17)32(30,31)28-23-15-18(16-25-4)27-29(23)22-9-5-8-21-20(22)7-6-14-26-21;1-15(2)32-16-9-11-17(12-10-16)33(30,31)28-22-14-21(23(3,24)25)27-29(22)20-8-4-7-19-18(20)6-5-13-26-19;1-16-13-22(26-30(28,29)20-11-9-19(10-12-20)23(2,3)4)27(25-16)21-14-17-7-5-6-8-18(17)15-24-21/h6-14,28H,1-5H3;5-15,28H,16H2,1-3H3;4-15,28H,1-3H3;5-15,26H,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 1807.61 g/mol, XLogP of 20.67, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(8-chloro-3-methylquinolin-5-yl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-[3-(isocyanomethyl)-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide;N-[3-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 157499169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).