N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C27H30N2O3S — CID 30143013

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C27H30N2O3S/c1-19-15-20(2)26(21(3)16-19)33(31,32)28-25(17-22-9-5-4-6-10-22)27(30)29-14-13-23-11-7-8-12-24(23)18-29/h4-12,15-16,25,28H,13-14,17-18H2,1-3H3/t25-/m0/s1
InChIKeyBBOXHQRTWSIJQT-VWLOTQADSA-N
MW462.62 g/mol
LogP4.09
Rot. Bonds6

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 30143013) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID30143013
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C27H30N2O3S/c1-19-15-20(2)26(21(3)16-19)33(31,32)28-25(17-22-9-5-4-6-10-22)27(30)29-14-13-23-11-7-8-12-24(23)18-29/h4-12,15-16,25,28H,13-14,17-18H2,1-3H3/t25-/m0/s1
InChIKeyBBOXHQRTWSIJQT-VWLOTQADSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-trimethyl-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142954
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 43888907
(2R)-N-cyclopentyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646029
(2S)-N-cyclohexyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646030
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
(2R)-N-[(2S)-butan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646021
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025
(2R)-N,N-diethyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 30142897
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 155548215
(2S)-N-(4-acetamidophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537725
(2S)-N-(2,5-dimethylphenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537366
(2R)-N-[(2R)-pentan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537773

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 30143013) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BBOXHQRTWSIJQT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19-15-20(2)26(21(3)16-19)33(31,32)28-25(17-22-9-5-4-6-10-22)27(30)29-14-13-23-11-7-8-12-24(23)18-29/h4-12,15-16,25,28H,13-14,17-18H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 30143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).