4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide

C27H29N3O3S — CID 123711172

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide
SMILESO=C(Nc1cccc(S(=O)N2CCOCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O3S/c31-27(28-25-6-3-7-26(18-25)34(32)30-14-16-33-17-15-30)23-10-8-21(9-11-23)19-29-13-12-22-4-1-2-5-24(22)20-29/h1-11,18H,12-17,19-20H2,(H,28,31)
InChIKeyGDNXFTIBRQSNFY-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.85
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide (PubChem CID 123711172) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide
PubChem CID123711172
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide
SMILESO=C(Nc1cccc(S(=O)N2CCOCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C27H29N3O3S/c31-27(28-25-6-3-7-26(18-25)34(32)30-14-16-33-17-15-30)23-10-8-21(9-11-23)19-29-13-12-22-4-1-2-5-24(22)20-29/h1-11,18H,12-17,19-20H2,(H,28,31)
InChIKeyGDNXFTIBRQSNFY-UHFFFAOYSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 118781776
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100549816
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
CID 144711689

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide (CID 123711172) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide is O=C(Nc1cccc(S(=O)N2CCOCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide?
The InChIKey is GDNXFTIBRQSNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-27(28-25-6-3-7-26(18-25)34(32)30-14-16-33-17-15-30)23-10-8-21(9-11-23)19-29-13-12-22-4-1-2-5-24(22)20-29/h1-11,18H,12-17,19-20H2,(H,28,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide has a molecular weight of 475.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide is sourced from PubChem (CID 123711172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).