(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C25H35FN4O5S — CID 125053427

IUPAC(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H35FN4O5S/c1-18(24(32)27-25(2,3)4)29(16-19-8-14-22(35-7)15-9-19)23(31)17-30(36(33,34)28(5)6)21-12-10-20(26)11-13-21/h8-15,18H,16-17H2,1-7H3,(H,27,32)/t18-/m1/s1
InChIKeyGQRIHWIWMODMDQ-GOSISDBHSA-N
MW522.64 g/mol
LogP2.78
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125053427) has the molecular formula C25H35FN4O5S and a molecular weight of 522.64 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID125053427
Molecular FormulaC25H35FN4O5S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC Name(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H35FN4O5S/c1-18(24(32)27-25(2,3)4)29(16-19-8-14-22(35-7)15-9-19)23(31)17-30(36(33,34)28(5)6)21-12-10-20(26)11-13-21/h8-15,18H,16-17H2,1-7H3,(H,27,32)/t18-/m1/s1
InChIKeyGQRIHWIWMODMDQ-GOSISDBHSA-N
XLogP2.78
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132728556
(2S)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527676
N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132731870
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100688487
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753018
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132739788
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058933
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132743109
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132753345
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 125053427) is (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is GQRIHWIWMODMDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H35FN4O5S/c1-18(24(32)27-25(2,3)4)29(16-19-8-14-22(35-7)15-9-19)23(31)17-30(36(33,34)28(5)6)21-12-10-20(26)11-13-21/h8-15,18H,16-17H2,1-7H3,(H,27,32)/t18-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 522.64 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125053427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).