(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C21H27FN2O3S — CID 51857607

IUPAC(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c2ccccc2F)cc1
InChIInChI=1S/C21H27FN2O3S/c1-14(2)13-20(24-28(26,27)17-11-9-15(3)10-12-17)21(25)23-16(4)18-7-5-6-8-19(18)22/h5-12,14,16,20,24H,13H2,1-4H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyYZGODACISAMATR-UZLBHIALSA-N
MW406.52 g/mol
LogP3.70
Rot. Bonds8

About (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 51857607) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID51857607
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c2ccccc2F)cc1
InChIInChI=1S/C21H27FN2O3S/c1-14(2)13-20(24-28(26,27)17-11-9-15(3)10-12-17)21(25)23-16(4)18-7-5-6-8-19(18)22/h5-12,14,16,20,24H,13H2,1-4H3,(H,23,25)/t16-,20+/m1/s1
InChIKeyYZGODACISAMATR-UZLBHIALSA-N
XLogP3.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55893622
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2R)-N-(2,4-difluorophenyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 7973013
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
(2S)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methylpentanamide
CID 81377311
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55483478
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
CID 55431403
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 17473642
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 51857607) is (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c2ccccc2F)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is YZGODACISAMATR-UZLBHIALSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-14(2)13-20(24-28(26,27)17-11-9-15(3)10-12-17)21(25)23-16(4)18-7-5-6-8-19(18)22/h5-12,14,16,20,24H,13H2,1-4H3,(H,23,25)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 406.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 51857607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).