N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

C26H36FN3O4S — CID 133145615

IUPACN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36FN3O4S/c1-18(2)20-12-14-22(15-13-20)30(35(7,33)34)17-24(31)29(16-21-10-8-9-11-23(21)27)19(3)25(32)28-26(4,5)6/h8-15,18-19H,16-17H2,1-7H3,(H,28,32)
InChIKeyCZHFOMXGEQZYFV-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.05
Rot. Bonds9

About N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 133145615) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID133145615
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCC(C)c1ccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36FN3O4S/c1-18(2)20-12-14-22(15-13-20)30(35(7,33)34)17-24(31)29(16-21-10-8-9-11-23(21)27)19(3)25(32)28-26(4,5)6/h8-15,18-19H,16-17H2,1-7H3,(H,28,32)
InChIKeyCZHFOMXGEQZYFV-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133145579
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132946647
N-tert-butyl-2-[[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132725881
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133145634
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 133145668
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133199156
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125099551
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132734204
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132620090
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625879
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125109690
(2R)-N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125106092

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 133145615) is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is CZHFOMXGEQZYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-18(2)20-12-14-22(15-13-20)30(35(7,33)34)17-24(31)29(16-21-10-8-9-11-23(21)27)19(3)25(32)28-26(4,5)6/h8-15,18-19H,16-17H2,1-7H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 505.66 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133145615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).