N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide

C33H42N4O3S — CID 45488838

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ncccc2c1
InChIInChI=1S/C33H42N4O3S/c1-23-18-24(2)33(25(3)19-23)41(38,39)37(22-27-12-14-29(15-13-27)36(5)6)17-9-10-26(4)35-31-21-30(40-7)20-28-11-8-16-34-32(28)31/h8,11-16,18-21,26,35H,9-10,17,22H2,1-7H3
InChIKeyJHIGEDCSTBQHSH-UHFFFAOYSA-N
MW574.79 g/mol
LogP6.71
Rot. Bonds12

About N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 45488838) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID45488838
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ncccc2c1
InChIInChI=1S/C33H42N4O3S/c1-23-18-24(2)33(25(3)19-23)41(38,39)37(22-27-12-14-29(15-13-27)36(5)6)17-9-10-26(4)35-31-21-30(40-7)20-28-11-8-16-34-32(28)31/h8,11-16,18-21,26,35H,9-10,17,22H2,1-7H3
InChIKeyJHIGEDCSTBQHSH-UHFFFAOYSA-N
XLogP6.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide (CID 45488838) is N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide is COc1cc(NC(C)CCCN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c2ncccc2c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is JHIGEDCSTBQHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-23-18-24(2)33(25(3)19-23)41(38,39)37(22-27-12-14-29(15-13-27)36(5)6)17-9-10-26(4)35-31-21-30(40-7)20-28-11-8-16-34-32(28)31/h8,11-16,18-21,26,35H,9-10,17,22H2,1-7H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 574.79 g/mol, XLogP of 6.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 45488838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).