4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

C48H50N8O5S2 — CID 123421884

IUPAC4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(OC(C)(C)CCC(C)c3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)n(-c4cccc5ncccc45)n3)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C48H50N8O5S2/c1-32(42-31-46(54-62(57,58)36-22-18-34(19-23-36)47(3,4)5)56(52-42)44-17-9-15-41-39(44)13-11-29-50-41)26-27-48(6,7)61-35-20-24-37(25-21-35)63(59,60)53-45-30-33(2)51-55(45)43-16-8-14-40-38(43)12-10-28-49-40/h8-25,28-32,53-54H,26-27H2,1-7H3
InChIKeyJQLGNBYQARNSHJ-UHFFFAOYSA-N
MW883.11 g/mol
LogP10.10
Rot. Bonds14

About 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide

4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (PubChem CID 123421884) has the molecular formula C48H50N8O5S2 and a molecular weight of 883.11 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
PubChem CID123421884
Molecular FormulaC48H50N8O5S2
Molecular Weight883.11 g/mol
Exact Mass882.33
IUPAC Name4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(OC(C)(C)CCC(C)c3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)n(-c4cccc5ncccc45)n3)cc2)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C48H50N8O5S2/c1-32(42-31-46(54-62(57,58)36-22-18-34(19-23-36)47(3,4)5)56(52-42)44-17-9-15-41-39(44)13-11-29-50-41)26-27-48(6,7)61-35-20-24-37(25-21-35)63(59,60)53-45-30-33(2)51-55(45)43-16-8-14-40-38(43)12-10-28-49-40/h8-25,28-32,53-54H,26-27H2,1-7H3
InChIKeyJQLGNBYQARNSHJ-UHFFFAOYSA-N
XLogP10.10
TPSA162.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.11
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide (CID 123421884) is 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(OC(C)(C)CCC(C)c3cc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)n(-c4cccc5ncccc45)n3)cc2)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is JQLGNBYQARNSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8O5S2/c1-32(42-31-46(54-62(57,58)36-22-18-34(19-23-36)47(3,4)5)56(52-42)44-17-9-15-41-39(44)13-11-29-50-41)26-27-48(6,7)61-35-20-24-37(25-21-35)63(59,60)53-45-30-33(2)51-55(45)43-16-8-14-40-38(43)12-10-28-49-40/h8-25,28-32,53-54H,26-27H2,1-7H3.
What are the key properties of 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 883.11 g/mol, XLogP of 10.10, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[5-methyl-5-[4-[(5-methyl-2-quinolin-5-ylpyrazol-3-yl)sulfamoyl]phenoxy]hexan-2-yl]-1-quinolin-5-ylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 123421884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).