N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide

C22H26N2O4S — CID 131912897

IUPACN-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide
SMILESCOCCCN(Cc1cccc(OC)c1)S(=O)(=O)c1cc(C)cc2cccnc12
InChIInChI=1S/C22H26N2O4S/c1-17-13-19-8-5-10-23-22(19)21(14-17)29(25,26)24(11-6-12-27-2)16-18-7-4-9-20(15-18)28-3/h4-5,7-10,13-15H,6,11-12,16H2,1-3H3
InChIKeyUEGGULCXYHBGFW-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.78
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide

N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide (PubChem CID 131912897) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide
PubChem CID131912897
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide
SMILESCOCCCN(Cc1cccc(OC)c1)S(=O)(=O)c1cc(C)cc2cccnc12
InChIInChI=1S/C22H26N2O4S/c1-17-13-19-8-5-10-23-22(19)21(14-17)29(25,26)24(11-6-12-27-2)16-18-7-4-9-20(15-18)28-3/h4-5,7-10,13-15H,6,11-12,16H2,1-3H3
InChIKeyUEGGULCXYHBGFW-UHFFFAOYSA-N
XLogP3.78
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide (CID 131912897) is N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide is COCCCN(Cc1cccc(OC)c1)S(=O)(=O)c1cc(C)cc2cccnc12.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide?
The InChIKey is UEGGULCXYHBGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-13-19-8-5-10-23-22(19)21(14-17)29(25,26)24(11-6-12-27-2)16-18-7-4-9-20(15-18)28-3/h4-5,7-10,13-15H,6,11-12,16H2,1-3H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide?
N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide is sourced from PubChem (CID 131912897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).