(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C22H28FN3O4S — CID 100626686

IUPAC(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C22H28FN3O4S/c1-15-9-8-10-16(2)21(15)26(31(5,29)30)14-20(27)25(17(3)22(28)24-4)13-18-11-6-7-12-19(18)23/h6-12,17H,13-14H2,1-5H3,(H,24,28)/t17-/m1/s1
InChIKeyCDVDXDPUPVNXDE-QGZVFWFLSA-N
MW449.55 g/mol
LogP2.37
Rot. Bonds8

About (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100626686) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100626686
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C22H28FN3O4S/c1-15-9-8-10-16(2)21(15)26(31(5,29)30)14-20(27)25(17(3)22(28)24-4)13-18-11-6-7-12-19(18)23/h6-12,17H,13-14H2,1-5H3,(H,24,28)/t17-/m1/s1
InChIKeyCDVDXDPUPVNXDE-QGZVFWFLSA-N
XLogP2.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132611682
2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132674784
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625879
(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100628498
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626233
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100626727
(2R)-N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125100515
2-[[2-(2-fluorophenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132652351
(2S)-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633860
(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561052
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132616968
(2R)-N-cyclopentyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125087306

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 100626686) is (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is CDVDXDPUPVNXDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-15-9-8-10-16(2)21(15)26(31(5,29)30)14-20(27)25(17(3)22(28)24-4)13-18-11-6-7-12-19(18)23/h6-12,17H,13-14H2,1-5H3,(H,24,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 449.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100626686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).