2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide

C38H42N4O4S — CID 157320596

IUPAC2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)C(=O)CCc2ccccc2)c(C)c1
InChIInChI=1S/C38H42N4O4S/c1-26-21-27(2)38(28(3)22-26)47(44,45)41-35(37(43)18-13-29-9-5-4-6-10-29)25-42-36-17-16-33(23-31(36)24-39-42)46-20-19-32-15-14-30-11-7-8-12-34(30)40-32/h4-6,9-10,14-17,21-24,35,41H,7-8,11-13,18-20,25H2,1-3H3
InChIKeyXHZLGVROLSKBIY-UHFFFAOYSA-N
MW650.85 g/mol
LogP6.41
Rot. Bonds13

About 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide (PubChem CID 157320596) has the molecular formula C38H42N4O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide
PubChem CID157320596
Molecular FormulaC38H42N4O4S
Molecular Weight650.85 g/mol
Exact Mass650.29
IUPAC Name2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)C(=O)CCc2ccccc2)c(C)c1
InChIInChI=1S/C38H42N4O4S/c1-26-21-27(2)38(28(3)22-26)47(44,45)41-35(37(43)18-13-29-9-5-4-6-10-29)25-42-36-17-16-33(23-31(36)24-39-42)46-20-19-32-15-14-30-11-7-8-12-34(30)40-32/h4-6,9-10,14-17,21-24,35,41H,7-8,11-13,18-20,25H2,1-3H3
InChIKeyXHZLGVROLSKBIY-UHFFFAOYSA-N
XLogP6.41
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide (CID 157320596) is 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cn2ncc3cc(OCCc4ccc5c(n4)CCCC5)ccc32)C(=O)CCc2ccccc2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide?
The InChIKey is XHZLGVROLSKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4S/c1-26-21-27(2)38(28(3)22-26)47(44,45)41-35(37(43)18-13-29-9-5-4-6-10-29)25-42-36-17-16-33(23-31(36)24-39-42)46-20-19-32-15-14-30-11-7-8-12-34(30)40-32/h4-6,9-10,14-17,21-24,35,41H,7-8,11-13,18-20,25H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide has a molecular weight of 650.85 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[3-oxo-5-phenyl-1-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 157320596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).