(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H26N4O5S — CID 55934907

IUPAC(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H26N4O5S/c23-22(28)20-13-16-3-1-2-4-17(16)14-25(20)15-21(27)24-18-5-7-19(8-6-18)32(29,30)26-9-11-31-12-10-26/h1-8,20H,9-15H2,(H2,23,28)(H,24,27)/t20-/m0/s1
InChIKeyPVSZNSOKCDMGBC-FQEVSTJZSA-N
MW458.54 g/mol
LogP0.56
Rot. Bonds6

About (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55934907) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55934907
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H26N4O5S/c23-22(28)20-13-16-3-1-2-4-17(16)14-25(20)15-21(27)24-18-5-7-19(8-6-18)32(29,30)26-9-11-31-12-10-26/h1-8,20H,9-15H2,(H2,23,28)(H,24,27)/t20-/m0/s1
InChIKeyPVSZNSOKCDMGBC-FQEVSTJZSA-N
XLogP0.56
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[2-(4-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934487
2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55410790
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55845745
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 11931060
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2087425
(3S)-2-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934817
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 24534120
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599334
2-(4-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 4880247
2-(4-methylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1152713
N,N'-bis(4-morpholin-4-ylsulfonylphenyl)decanediamide
CID 17080112

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55934907) is (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PVSZNSOKCDMGBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O5S/c23-22(28)20-13-16-3-1-2-4-17(16)14-25(20)15-21(27)24-18-5-7-19(8-6-18)32(29,30)26-9-11-31-12-10-26/h1-8,20H,9-15H2,(H2,23,28)(H,24,27)/t20-/m0/s1.
What are the key properties of (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55934907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).