2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C19H23ClN2O4S — CID 90971833

IUPAC2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCOc1ccc(Cl)c(CN2Cc3cc(OC)c(S(N)(=O)=O)cc3CC2C)c1
InChIInChI=1S/C19H23ClN2O4S/c1-12-6-13-9-19(27(21,23)24)18(26-3)8-14(13)10-22(12)11-15-7-16(25-2)4-5-17(15)20/h4-5,7-9,12H,6,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyUXBBCJLRCVWLQM-UHFFFAOYSA-N
MW410.92 g/mol
LogP2.95
Rot. Bonds5

About 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 90971833) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID90971833
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCOc1ccc(Cl)c(CN2Cc3cc(OC)c(S(N)(=O)=O)cc3CC2C)c1
InChIInChI=1S/C19H23ClN2O4S/c1-12-6-13-9-19(27(21,23)24)18(26-3)8-14(13)10-22(12)11-15-7-16(25-2)4-5-17(15)20/h4-5,7-9,12H,6,10-11H2,1-3H3,(H2,21,23,24)
InChIKeyUXBBCJLRCVWLQM-UHFFFAOYSA-N
XLogP2.95
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 90971833) is 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is COc1ccc(Cl)c(CN2Cc3cc(OC)c(S(N)(=O)=O)cc3CC2C)c1.
What is the InChIKey of 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is UXBBCJLRCVWLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-12-6-13-9-19(27(21,23)24)18(26-3)8-14(13)10-22(12)11-15-7-16(25-2)4-5-17(15)20/h4-5,7-9,12H,6,10-11H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 410.92 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methoxyphenyl)methyl]-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 90971833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).