2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C20H26N2O3S — CID 90936668

IUPAC2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCc1cccc(CN2Cc3cc(OC)c(S(N)(=O)=O)cc3CC2C)c1
InChIInChI=1S/C20H26N2O3S/c1-4-15-6-5-7-16(9-15)12-22-13-18-10-19(25-3)20(26(21,23)24)11-17(18)8-14(22)2/h5-7,9-11,14H,4,8,12-13H2,1-3H3,(H2,21,23,24)
InChIKeyPEBQUKGNSYKCMF-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.85
Rot. Bonds5

About 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 90936668) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID90936668
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCc1cccc(CN2Cc3cc(OC)c(S(N)(=O)=O)cc3CC2C)c1
InChIInChI=1S/C20H26N2O3S/c1-4-15-6-5-7-16(9-15)12-22-13-18-10-19(25-3)20(26(21,23)24)11-17(18)8-14(22)2/h5-7,9-11,14H,4,8,12-13H2,1-3H3,(H2,21,23,24)
InChIKeyPEBQUKGNSYKCMF-UHFFFAOYSA-N
XLogP2.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 90936668) is 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCc1cccc(CN2Cc3cc(OC)c(S(N)(=O)=O)cc3CC2C)c1.
What is the InChIKey of 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is PEBQUKGNSYKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-4-15-6-5-7-16(9-15)12-22-13-18-10-19(25-3)20(26(21,23)24)11-17(18)8-14(22)2/h5-7,9-11,14H,4,8,12-13H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 374.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 90936668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).