(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide

C31H32N2O4S — CID 30143310

IUPAC(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H32N2O4S/c1-24-18-19-29(37-2)30(20-24)38(35,36)32-28(21-25-12-6-3-7-13-25)31(34)33(22-26-14-8-4-9-15-26)23-27-16-10-5-11-17-27/h3-20,28,32H,21-23H2,1-2H3/t28-/m0/s1
InChIKeyQUIGGKPUZJTNQM-NDEPHWFRSA-N
MW528.67 g/mol
LogP5.12
Rot. Bonds11

About (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 30143310) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID30143310
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Name(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H32N2O4S/c1-24-18-19-29(37-2)30(20-24)38(35,36)32-28(21-25-12-6-3-7-13-25)31(34)33(22-26-14-8-4-9-15-26)23-27-16-10-5-11-17-27/h3-20,28,32H,21-23H2,1-2H3/t28-/m0/s1
InChIKeyQUIGGKPUZJTNQM-NDEPHWFRSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 28539637
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28539747
2-methoxy-5-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 43888990
(2R)-N-(2,5-dimethylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28539862
N-butyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871027
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28539840
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 43871158
(2S)-N-cyclopentyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28539687
(2S)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 28540451
(2R)-N-(2,6-diethylphenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540304
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 30143452
N-cyclooctyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871149

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 30143310) is (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is QUIGGKPUZJTNQM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32N2O4S/c1-24-18-19-29(37-2)30(20-24)38(35,36)32-28(21-25-12-6-3-7-13-25)31(34)33(22-26-14-8-4-9-15-26)23-27-16-10-5-11-17-27/h3-20,28,32H,21-23H2,1-2H3/t28-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 528.67 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 30143310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).