N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

C25H34FN3O4S — CID 132945049

IUPACN-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H34FN3O4S/c1-17-12-18(2)14-22(13-17)29(34(7,32)33)16-23(30)28(15-20-8-10-21(26)11-9-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyVZROBAMMDNBPKZ-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.54
Rot. Bonds8

About N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 132945049) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID132945049
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC NameN-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H34FN3O4S/c1-17-12-18(2)14-22(13-17)29(34(7,32)33)16-23(30)28(15-20-8-10-21(26)11-9-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyVZROBAMMDNBPKZ-UHFFFAOYSA-N
XLogP3.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.54
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
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058933
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125084795
N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132733274
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132724402
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132742578
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132739788
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132729778
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091610
N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132728556
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056792
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132736486

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 132945049) is N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is VZROBAMMDNBPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-17-12-18(2)14-22(13-17)29(34(7,32)33)16-23(30)28(15-20-8-10-21(26)11-9-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 491.63 g/mol, XLogP of 3.54, 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-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132945049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).