(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C20H23BrFN3O4S — CID 100625879

IUPAC(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C20H23BrFN3O4S/c1-14(20(27)23-2)24(12-15-6-4-5-7-18(15)22)19(26)13-25(30(3,28)29)17-10-8-16(21)9-11-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyPAPDVYCAZYUOQY-AWEZNQCLSA-N
MW500.39 g/mol
LogP2.52
Rot. Bonds8

About (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100625879) has the molecular formula C20H23BrFN3O4S and a molecular weight of 500.39 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100625879
Molecular FormulaC20H23BrFN3O4S
Molecular Weight500.39 g/mol
Exact Mass499.06
IUPAC Name(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C20H23BrFN3O4S/c1-14(20(27)23-2)24(12-15-6-4-5-7-18(15)22)19(26)13-25(30(3,28)29)17-10-8-16(21)9-11-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyPAPDVYCAZYUOQY-AWEZNQCLSA-N
XLogP2.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125096879
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100626727
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555927
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132611682
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626233
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133199156
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627817
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100648912
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626686
(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100628498
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683795
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132621297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 100625879) is (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is PAPDVYCAZYUOQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23BrFN3O4S/c1-14(20(27)23-2)24(12-15-6-4-5-7-18(15)22)19(26)13-25(30(3,28)29)17-10-8-16(21)9-11-17/h4-11,14H,12-13H2,1-3H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 500.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100625879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).