N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine

C22H23N3O2S — CID 59826437

IUPACN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine
SMILESO=S(=O)(c1cccc(CNCc2ccncc2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O2S/c26-28(27,25-13-10-20-5-1-2-6-21(20)17-25)22-7-3-4-19(14-22)16-24-15-18-8-11-23-12-9-18/h1-9,11-12,14,24H,10,13,15-17H2
InChIKeyDFTJMNBFCLAJTL-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.12
Rot. Bonds6

About N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine (PubChem CID 59826437) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine
PubChem CID59826437
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine
SMILESO=S(=O)(c1cccc(CNCc2ccncc2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O2S/c26-28(27,25-13-10-20-5-1-2-6-21(20)17-25)22-7-3-4-19(14-22)16-24-15-18-8-11-23-12-9-18/h1-9,11-12,14,24H,10,13,15-17H2
InChIKeyDFTJMNBFCLAJTL-UHFFFAOYSA-N
XLogP3.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 59826086
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-pyridinyl]hydrazine
CID 61004578
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
1-[4-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 59826214
N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 53499305
2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110760272
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine (CID 59826437) is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine is O=S(=O)(c1cccc(CNCc2ccncc2)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is DFTJMNBFCLAJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-28(27,25-13-10-20-5-1-2-6-21(20)17-25)22-7-3-4-19(14-22)16-24-15-18-8-11-23-12-9-18/h1-9,11-12,14,24H,10,13,15-17H2.
What are the key properties of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine?
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 393.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 59826437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).