5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide

C16H16Cl2N2O4S — CID 97024932

IUPAC5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide
SMILESCNS(=O)(=O)c1ccc(C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@@H]2C)o1
InChIInChI=1S/C16H16Cl2N2O4S/c1-9-12-7-10(17)8-13(18)11(12)5-6-20(9)16(21)14-3-4-15(24-14)25(22,23)19-2/h3-4,7-9,19H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyCXZROTAEMSFEDM-VIFPVBQESA-N
MW403.29 g/mol
LogP3.25
Rot. Bonds3

About 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide

5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide (PubChem CID 97024932) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide.

Molecular Properties

Compound Name5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide
PubChem CID97024932
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Name5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide
SMILESCNS(=O)(=O)c1ccc(C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@@H]2C)o1
InChIInChI=1S/C16H16Cl2N2O4S/c1-9-12-7-10(17)8-13(18)11(12)5-6-20(9)16(21)14-3-4-15(24-14)25(22,23)19-2/h3-4,7-9,19H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyCXZROTAEMSFEDM-VIFPVBQESA-N
XLogP3.25
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide?
The IUPAC name of 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide (CID 97024932) is 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide.
What is the SMILES notation for 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide?
The canonical SMILES for 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide is CNS(=O)(=O)c1ccc(C(=O)N2CCc3c(Cl)cc(Cl)cc3[C@@H]2C)o1.
What is the InChIKey of 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide?
The InChIKey is CXZROTAEMSFEDM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-9-12-7-10(17)8-13(18)11(12)5-6-20(9)16(21)14-3-4-15(24-14)25(22,23)19-2/h3-4,7-9,19H,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide?
5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide has a molecular weight of 403.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-5,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylfuran-2-sulfonamide is sourced from PubChem (CID 97024932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).