N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C24H32FN3O4S — CID 133145579

IUPACN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C24H32FN3O4S/c1-17-10-9-12-20(14-17)28(33(6,31)32)16-22(29)27(15-19-11-7-8-13-21(19)25)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)
InChIKeyZTABHYBJWPONEK-UHFFFAOYSA-N
MW477.60 g/mol
LogP3.23
Rot. Bonds8

About N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 133145579) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID133145579
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C24H32FN3O4S/c1-17-10-9-12-20(14-17)28(33(6,31)32)16-22(29)27(15-19-11-7-8-13-21(19)25)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)
InChIKeyZTABHYBJWPONEK-UHFFFAOYSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052825
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 133145668
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 133145615
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133174748
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125103968
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104885
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133145634
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125084795
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132735759
(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125071047
N-ethyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 132613292

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 133145579) is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1cccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is ZTABHYBJWPONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-17-10-9-12-20(14-17)28(33(6,31)32)16-22(29)27(15-19-11-7-8-13-21(19)25)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30).
What are the key properties of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 477.60 g/mol, XLogP of 3.23, 8 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-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133145579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).