N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide

C30H34N4O7S — CID 42724268

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncccc2c1
InChIInChI=1S/C30H34N4O7S/c1-21(32-27-19-25(39-2)18-23-8-5-15-31-30(23)27)7-6-16-33(20-22-9-14-28(40-3)29(17-22)41-4)42(37,38)26-12-10-24(11-13-26)34(35)36/h5,8-15,17-19,21,32H,6-7,16,20H2,1-4H3
InChIKeyLOHFWAROKNVYBV-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.64
Rot. Bonds14

About N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide (PubChem CID 42724268) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide
PubChem CID42724268
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncccc2c1
InChIInChI=1S/C30H34N4O7S/c1-21(32-27-19-25(39-2)18-23-8-5-15-31-30(23)27)7-6-16-33(20-22-9-14-28(40-3)29(17-22)41-4)42(37,38)26-12-10-24(11-13-26)34(35)36/h5,8-15,17-19,21,32H,6-7,16,20H2,1-4H3
InChIKeyLOHFWAROKNVYBV-UHFFFAOYSA-N
XLogP5.64
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide
CID 42724266
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709762
N-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide
CID 45489032
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
CID 42724248
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methoxyphenyl)-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide
CID 42724213
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709792
3-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709786
(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide
CID 127261898
3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709745
N'-[(4S)-4-[(6-methoxyquinolin-8-yl)amino]pentyl]-N,N-dimethylmethanimidamide
CID 97301861
1-acetyl-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
CID 45485839

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide (CID 42724268) is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide is COc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncccc2c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide?
The InChIKey is LOHFWAROKNVYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-21(32-27-19-25(39-2)18-23-8-5-15-31-30(23)27)7-6-16-33(20-22-9-14-28(40-3)29(17-22)41-4)42(37,38)26-12-10-24(11-13-26)34(35)36/h5,8-15,17-19,21,32H,6-7,16,20H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide has a molecular weight of 594.69 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 42724268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).