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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide

C95H98ClN17O8S4 — CID 157180288

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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cc3ccccc3cn2)n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2cccc3cnccc23)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.C24H26N4O2S.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;1-17-14-23(27-31(29,30)21-10-8-20(9-11-21)24(2,3)4)28(26-17)16-19-7-5-6-18-15-25-13-12-22(18)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;5-15,27H,16H2,1-4H3;5-15,26H,1-4H3
InChIKeyAOMMWTMHXRAYKI-UHFFFAOYSA-N
MW1769.66 g/mol
LogP20.44
Rot. Bonds18

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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide

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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide (PubChem CID 157180288) has the molecular formula C95H98ClN17O8S4 and a molecular weight of 1769.66 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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide.

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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide
PubChem CID157180288
Molecular FormulaC95H98ClN17O8S4
Molecular Weight1769.66 g/mol
Exact Mass1767.64
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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cc3ccccc3cn2)n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2cccc3cnccc23)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.C24H26N4O2S.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;1-17-14-23(27-31(29,30)21-10-8-20(9-11-21)24(2,3)4)28(26-17)16-19-7-5-6-18-15-25-13-12-22(18)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;5-15,27H,16H2,1-4H3;5-15,26H,1-4H3
InChIKeyAOMMWTMHXRAYKI-UHFFFAOYSA-N
XLogP20.44
TPSA311.88 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001769.66
LogP ≤ 520.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide 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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide?
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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide (CID 157180288) 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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide.
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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide?
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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cc3ccccc3cn2)n1.Cc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(Cc2cccc3cnccc23)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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is AOMMWTMHXRAYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S.C24H23N5O2S.C24H26N4O2S.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;1-17-14-23(27-31(29,30)21-10-8-20(9-11-21)24(2,3)4)28(26-17)16-19-7-5-6-18-15-25-13-12-22(18)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;5-15,27H,16H2,1-4H3;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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide?
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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 1769.66 g/mol, XLogP of 20.44, 18 rotatable bonds, 4 hydrogen bond donors, and 20 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-5-ylmethyl)-5-methylpyrazol-3-yl]benzenesulfonamide;4-tert-butyl-N-(2-isoquinolin-3-yl-5-methylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 157180288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).