[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

C20H22ClN3O5S — CID 11236319

IUPAC[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O5S/c1-22-20(26)18-11-14-6-7-17(23-30(27,28)29)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(21)9-13/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28,29)/t18-/m0/s1
InChIKeyAJIITFRKTJWAAX-SFHVURJKSA-N
MW451.93 g/mol
LogP2.19
Rot. Bonds6

About [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (PubChem CID 11236319) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.

Molecular Properties

Compound Name[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
PubChem CID11236319
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O5S/c1-22-20(26)18-11-14-6-7-17(23-30(27,28)29)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(21)9-13/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28,29)/t18-/m0/s1
InChIKeyAJIITFRKTJWAAX-SFHVURJKSA-N
XLogP2.19
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The IUPAC name of [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (CID 11236319) is [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.
What is the SMILES notation for [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The canonical SMILES for [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(Cl)c1.
What is the InChIKey of [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The InChIKey is AJIITFRKTJWAAX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-22-20(26)18-11-14-6-7-17(23-30(27,28)29)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(21)9-13/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28,29)/t18-/m0/s1.
What are the key properties of [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
[(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid has a molecular weight of 451.93 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[3-(3-chlorophenyl)propanoyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is sourced from PubChem (CID 11236319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).