3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide

C22H26N4O3S — CID 142700745

IUPAC3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1CN1CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C22H26N4O3S/c1-29-22-5-4-21(30(23,27)28)13-18(22)15-26-10-7-19(8-11-26)25-20-3-2-17-14-24-9-6-16(17)12-20/h2-6,9,12-14,19,25H,7-8,10-11,15H2,1H3,(H2,23,27,28)
InChIKeyCUJLRCUVBWWALK-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.97
Rot. Bonds6

About 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide

3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 142700745) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID142700745
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1CN1CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C22H26N4O3S/c1-29-22-5-4-21(30(23,27)28)13-18(22)15-26-10-7-19(8-11-26)25-20-3-2-17-14-24-9-6-16(17)12-20/h2-6,9,12-14,19,25H,7-8,10-11,15H2,1H3,(H2,23,27,28)
InChIKeyCUJLRCUVBWWALK-UHFFFAOYSA-N
XLogP2.97
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine
CID 143705386
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
CID 24967850
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
N-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 3373355
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]isoquinolin-6-amine
CID 59290831
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2-(4-sulfamoylphenyl)acetamide
CID 56553050
N-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-amine
CID 7346256
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-indazol-5-amine
CID 21098476
N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 68593122
N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine
CID 67076033
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide (CID 142700745) is 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1CN1CCC(Nc2ccc3cnccc3c2)CC1.
What is the InChIKey of 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is CUJLRCUVBWWALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-29-22-5-4-21(30(23,27)28)13-18(22)15-26-10-7-19(8-11-26)25-20-3-2-17-14-24-9-6-16(17)12-20/h2-6,9,12-14,19,25H,7-8,10-11,15H2,1H3,(H2,23,27,28).
What are the key properties of 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide?
3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 142700745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).