but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid

C27H25N3O6S — CID 87834818

IUPACbut-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid
SMILESCC#CCN(C(=O)O)c1ccc(-c2ccc(S(=O)(=O)N3CCc4ccccc4[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C27H25N3O6S/c1-2-3-17-29(27(32)33)22-12-8-19(9-13-22)20-10-14-23(15-11-20)37(35,36)30-18-16-21-6-4-5-7-24(21)25(30)26(31)28-34/h4-15,25,34H,16-18H2,1H3,(H,28,31)(H,32,33)/t25-/m0/s1
InChIKeyZWFMAZJOAYYJHJ-VWLOTQADSA-N
MW519.58 g/mol
LogP3.65
Rot. Bonds6

About but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid

but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid (PubChem CID 87834818) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid.

Molecular Properties

Compound Namebut-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid
PubChem CID87834818
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Namebut-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid
SMILESCC#CCN(C(=O)O)c1ccc(-c2ccc(S(=O)(=O)N3CCc4ccccc4[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C27H25N3O6S/c1-2-3-17-29(27(32)33)22-12-8-19(9-13-22)20-10-14-23(15-11-20)37(35,36)30-18-16-21-6-4-5-7-24(21)25(30)26(31)28-34/h4-15,25,34H,16-18H2,1H3,(H,28,31)(H,32,33)/t25-/m0/s1
InChIKeyZWFMAZJOAYYJHJ-VWLOTQADSA-N
XLogP3.65
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl N-[4-[4-[[1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamate
CID 90726502
2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 143162066
N-hydroxy-2-(4-phenylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxamide
CID 25118880
(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11797863
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
[2-(4-phenylsulfanylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87793978
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53070958

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid?
The IUPAC name of but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid (CID 87834818) is but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid.
What is the SMILES notation for but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid?
The canonical SMILES for but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid is CC#CCN(C(=O)O)c1ccc(-c2ccc(S(=O)(=O)N3CCc4ccccc4[C@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid?
The InChIKey is ZWFMAZJOAYYJHJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-2-3-17-29(27(32)33)22-12-8-19(9-13-22)20-10-14-23(15-11-20)37(35,36)30-18-16-21-6-4-5-7-24(21)25(30)26(31)28-34/h4-15,25,34H,16-18H2,1H3,(H,28,31)(H,32,33)/t25-/m0/s1.
What are the key properties of but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid?
but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid has a molecular weight of 519.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-[4-[4-[[(1S)-1-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]phenyl]carbamic acid is sourced from PubChem (CID 87834818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).