N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

C23H26N4O3S — CID 56851708

IUPACN-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
SMILESN#Cc1cccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CCNC3)C(=O)N2CCCC2)c1
InChIInChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1
InChIKeyWWKTZMSNGFQJAG-JOCHJYFZSA-N
MW438.55 g/mol
LogP1.72
Rot. Bonds6

About N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide (PubChem CID 56851708) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
PubChem CID56851708
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
SMILESN#Cc1cccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CCNC3)C(=O)N2CCCC2)c1
InChIInChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1
InChIKeyWWKTZMSNGFQJAG-JOCHJYFZSA-N
XLogP1.72
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid
CID 54463286
8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide;dihydrochloride
CID 154814195
1-acetyl-N-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroindole-5-sulfonamide
CID 122175082
2-(2-aminoethyl)-4-[1-[(2S)-3-(3-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidin-4-yl]-3-methyl-4-oxobutanoic acid
CID 67736500
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347324
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67568251
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
CID 115104826
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 58626370
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
CID 67912511
N-[(3-cyanophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 94044019
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
The IUPAC name of N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide (CID 56851708) is N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
The canonical SMILES for N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide is N#Cc1cccc(C[C@@H](NS(=O)(=O)c2ccc3c(c2)CCNC3)C(=O)N2CCCC2)c1.
What is the InChIKey of N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
The InChIKey is WWKTZMSNGFQJAG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1.
What are the key properties of N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide?
N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide has a molecular weight of 438.55 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide is sourced from PubChem (CID 56851708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).