6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C17H19N3O3S — CID 174298028

IUPAC6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESNC(=O)c1ccc2c(c1)CCN(Cc1cccc(NS(=O)O)c1)C2
InChIInChI=1S/C17H19N3O3S/c18-17(21)14-4-5-15-11-20(7-6-13(15)9-14)10-12-2-1-3-16(8-12)19-24(22)23/h1-5,8-9,19H,6-7,10-11H2,(H2,18,21)(H,22,23)
InChIKeySBMPLOJYVWKUQI-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.89
Rot. Bonds5

About 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 174298028) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID174298028
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESNC(=O)c1ccc2c(c1)CCN(Cc1cccc(NS(=O)O)c1)C2
InChIInChI=1S/C17H19N3O3S/c18-17(21)14-4-5-15-11-20(7-6-13(15)9-14)10-12-2-1-3-16(8-12)19-24(22)23/h1-5,8-9,19H,6-7,10-11H2,(H2,18,21)(H,22,23)
InChIKeySBMPLOJYVWKUQI-UHFFFAOYSA-N
XLogP1.89
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 174298028) is 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is NC(=O)c1ccc2c(c1)CCN(Cc1cccc(NS(=O)O)c1)C2.
What is the InChIKey of 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SBMPLOJYVWKUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c18-17(21)14-4-5-15-11-20(7-6-13(15)9-14)10-12-2-1-3-16(8-12)19-24(22)23/h1-5,8-9,19H,6-7,10-11H2,(H2,18,21)(H,22,23).
What are the key properties of 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 345.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-2-[[3-(sulfinoamino)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174298028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).