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

C31H37N3O5S — CID 42724266

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c2ncccc2c1
InChIInChI=1S/C31H37N3O5S/c1-22-10-13-27(14-11-22)40(35,36)34(21-24-12-15-29(38-4)30(18-24)39-5)17-7-8-23(2)33-28-20-26(37-3)19-25-9-6-16-32-31(25)28/h6,9-16,18-20,23,33H,7-8,17,21H2,1-5H3
InChIKeyGVHQNTTZEVFWAO-UHFFFAOYSA-N
MW563.72 g/mol
LogP6.04
Rot. Bonds13

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

N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide (PubChem CID 42724266) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide
PubChem CID42724266
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c2ncccc2c1
InChIInChI=1S/C31H37N3O5S/c1-22-10-13-27(14-11-22)40(35,36)34(21-24-12-15-29(38-4)30(18-24)39-5)17-7-8-23(2)33-28-20-26(37-3)19-25-9-6-16-32-31(25)28/h6,9-16,18-20,23,33H,7-8,17,21H2,1-5H3
InChIKeyGVHQNTTZEVFWAO-UHFFFAOYSA-N
XLogP6.04
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-nitrobenzenesulfonamide
CID 42724268
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709762
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
N'-[(4S)-4-[(6-methoxyquinolin-8-yl)amino]pentyl]-N,N-dimethylmethanimidamide
CID 97301861
(2S)-2-[[(2S)-2-aminopropanoyl]-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]amino]-4-methylpentanamide
CID 127261898
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709742
3-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 42709745
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide (CID 42724266) is N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide is COc1cc(NC(C)CCCN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c2ncccc2c1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide?
The InChIKey is GVHQNTTZEVFWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-22-10-13-27(14-11-22)40(35,36)34(21-24-12-15-29(38-4)30(18-24)39-5)17-7-8-23(2)33-28-20-26(37-3)19-25-9-6-16-32-31(25)28/h6,9-16,18-20,23,33H,7-8,17,21H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-4-methylbenzenesulfonamide has a molecular weight of 563.72 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylbenzenesulfonamide is sourced from PubChem (CID 42724266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).