4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine

C21H24N2O2S — CID 174690210

IUPAC4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine
SMILES[H]/N=C(/Cc1ccc(S(C)(=O)=O)cc1)CC(C)N1C=Cc2ccccc2C1
InChIInChI=1S/C21H24N2O2S/c1-16(23-12-11-18-5-3-4-6-19(18)15-23)13-20(22)14-17-7-9-21(10-8-17)26(2,24)25/h3-12,16,22H,13-15H2,1-2H3/b22-20+
InChIKeyOEIXTSJKWVSURU-LSDHQDQOSA-N
MW368.50 g/mol
LogP3.92
Rot. Bonds6

About 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine

4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine (PubChem CID 174690210) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine.

Molecular Properties

Compound Name4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine
PubChem CID174690210
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine
SMILES[H]/N=C(/Cc1ccc(S(C)(=O)=O)cc1)CC(C)N1C=Cc2ccccc2C1
InChIInChI=1S/C21H24N2O2S/c1-16(23-12-11-18-5-3-4-6-19(18)15-23)13-20(22)14-17-7-9-21(10-8-17)26(2,24)25/h3-12,16,22H,13-15H2,1-2H3/b22-20+
InChIKeyOEIXTSJKWVSURU-LSDHQDQOSA-N
XLogP3.92
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
N-methyl-N-[(4-methylsulfonylphenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 50961757
2-(4-methylsulfonylphenyl)-N-(2-propan-2-ylphenyl)acetamide
CID 110771330
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
CID 4685194
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 3853711
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596

Frequently Asked Questions

What is the IUPAC name of 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine?
The IUPAC name of 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine (CID 174690210) is 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine.
What is the SMILES notation for 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine?
The canonical SMILES for 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine is [H]/N=C(/Cc1ccc(S(C)(=O)=O)cc1)CC(C)N1C=Cc2ccccc2C1.
What is the InChIKey of 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine?
The InChIKey is OEIXTSJKWVSURU-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-16(23-12-11-18-5-3-4-6-19(18)15-23)13-20(22)14-17-7-9-21(10-8-17)26(2,24)25/h3-12,16,22H,13-15H2,1-2H3/b22-20+.
What are the key properties of 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine?
4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine has a molecular weight of 368.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-isoquinolin-2-yl)-1-(4-methylsulfonylphenyl)pentan-2-imine is sourced from PubChem (CID 174690210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).