[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate

C22H20N2O5S2 — CID 87793978

IUPAC[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
SMILESO=C(NO)OC1c2ccccc2CCN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S2/c25-22(23-26)29-21-20-9-5-4-6-16(20)14-15-24(21)31(27,28)19-12-10-18(11-13-19)30-17-7-2-1-3-8-17/h1-13,21,26H,14-15H2,(H,23,25)
InChIKeyKHANADPTUVAFSS-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.20
Rot. Bonds5

About [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate

[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate (PubChem CID 87793978) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate.

Molecular Properties

Compound Name[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
PubChem CID87793978
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
SMILESO=C(NO)OC1c2ccccc2CCN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S2/c25-22(23-26)29-21-20-9-5-4-6-16(20)14-15-24(21)31(27,28)19-12-10-18(11-13-19)30-17-7-2-1-3-8-17/h1-13,21,26H,14-15H2,(H,23,25)
InChIKeyKHANADPTUVAFSS-UHFFFAOYSA-N
XLogP4.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788534
[(1R)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87788508
[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87794286
[(1S)-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69443517
[(1R)-2-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69440491
[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87188043
[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69439727
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate
CID 90726502
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
The IUPAC name of [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate (CID 87793978) is [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate.
What is the SMILES notation for [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
The canonical SMILES for [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate is O=C(NO)OC1c2ccccc2CCN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
The InChIKey is KHANADPTUVAFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c25-22(23-26)29-21-20-9-5-4-6-16(20)14-15-24(21)31(27,28)19-12-10-18(11-13-19)30-17-7-2-1-3-8-17/h1-13,21,26H,14-15H2,(H,23,25).
What are the key properties of [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate has a molecular weight of 456.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate is sourced from PubChem (CID 87793978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).