1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine

C21H24N4O2S — CID 89245444

IUPAC1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine
SMILESNc1ccc(S(=O)(=O)N2CCC(NCc3cncc4ccccc34)CC2)cc1
InChIInChI=1S/C21H24N4O2S/c22-18-5-7-20(8-6-18)28(26,27)25-11-9-19(10-12-25)24-15-17-14-23-13-16-3-1-2-4-21(16)17/h1-8,13-14,19,24H,9-12,15,22H2
InChIKeyIRYMKNDWQZLXIW-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.76
Rot. Bonds5

About 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine

1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine (PubChem CID 89245444) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine
PubChem CID89245444
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine
SMILESNc1ccc(S(=O)(=O)N2CCC(NCc3cncc4ccccc34)CC2)cc1
InChIInChI=1S/C21H24N4O2S/c22-18-5-7-20(8-6-18)28(26,27)25-11-9-19(10-12-25)24-15-17-14-23-13-16-3-1-2-4-21(16)17/h1-8,13-14,19,24H,9-12,15,22H2
InChIKeyIRYMKNDWQZLXIW-UHFFFAOYSA-N
XLogP2.76
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine
CID 104503849
4-[[1-(1H-pyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl]isoquinoline
CID 110258916
1-[4-(aminomethyl)phenyl]sulfonyl-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 70168461
N-(cyclopropylmethyl)-1-naphthalen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119987587
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
N-(3-isoquinolin-4-ylpropyl)cyclopropanamine
CID 64506104
4-(3-phenylpyrrolidin-1-yl)sulfonylaniline
CID 62131922
1-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
CID 86772200
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152
4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 104600089
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine (CID 89245444) is 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine is Nc1ccc(S(=O)(=O)N2CCC(NCc3cncc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine?
The InChIKey is IRYMKNDWQZLXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c22-18-5-7-20(8-6-18)28(26,27)25-11-9-19(10-12-25)24-15-17-14-23-13-16-3-1-2-4-21(16)17/h1-8,13-14,19,24H,9-12,15,22H2.
What are the key properties of 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine?
1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 89245444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).