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

C19H21N3O6S — CID 5327153

IUPAC[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
InChIKeyMFDBNNQUDZFSES-KRWDZBQOSA-N
MW419.46 g/mol
LogP1.71
Rot. Bonds5

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

[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (PubChem CID 5327153) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.

Molecular Properties

Compound Name[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
PubChem CID5327153
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
InChIKeyMFDBNNQUDZFSES-KRWDZBQOSA-N
XLogP1.71
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The IUPAC name of [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid (CID 5327153) is [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid.
What is the SMILES notation for [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The canonical SMILES for [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
The InChIKey is MFDBNNQUDZFSES-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1.
What are the key properties of [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid?
[(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid has a molecular weight of 419.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylcarbamoyl)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid is sourced from PubChem (CID 5327153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).