N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide

C22H22N2O4S2 — CID 7200732

IUPACN-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S2/c25-29(26,19-10-3-1-4-11-19)23-17-22-21-14-8-7-9-18(21)15-16-24(22)30(27,28)20-12-5-2-6-13-20/h1-14,22-23H,15-17H2/t22-/m0/s1
InChIKeyJACCPGIJNMWQBX-QFIPXVFZSA-N
MW442.56 g/mol
LogP2.95
Rot. Bonds6

About N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide

N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide (PubChem CID 7200732) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
PubChem CID7200732
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC NameN-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S2/c25-29(26,19-10-3-1-4-11-19)23-17-22-21-14-8-7-9-18(21)15-16-24(22)30(27,28)20-12-5-2-6-13-20/h1-14,22-23H,15-17H2/t22-/m0/s1
InChIKeyJACCPGIJNMWQBX-QFIPXVFZSA-N
XLogP2.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
(2-anilino-2-oxoethyl) 2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2358078
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-prop-2-enylacetamide
CID 92699904
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 92700154
[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23910364
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012686

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide (CID 7200732) is N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
The InChIKey is JACCPGIJNMWQBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c25-29(26,19-10-3-1-4-11-19)23-17-22-21-14-8-7-9-18(21)15-16-24(22)30(27,28)20-12-5-2-6-13-20/h1-14,22-23H,15-17H2/t22-/m0/s1.
What are the key properties of N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide?
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide has a molecular weight of 442.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 7200732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).