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

C25H35FN4O5S — CID 132731870

IUPACN-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35FN4O5S/c1-6-7-16-27-25(32)19(2)29(17-20-8-14-23(35-5)15-9-20)24(31)18-30(36(33,34)28(3)4)22-12-10-21(26)11-13-22/h8-15,19H,6-7,16-18H2,1-5H3,(H,27,32)
InChIKeyVNTOXKMPUSMOQK-UHFFFAOYSA-N
MW522.64 g/mol
LogP2.78
Rot. Bonds13

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

N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132731870) has the molecular formula C25H35FN4O5S and a molecular weight of 522.64 g/mol. Its IUPAC name is N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132731870
Molecular FormulaC25H35FN4O5S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC NameN-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35FN4O5S/c1-6-7-16-27-25(32)19(2)29(17-20-8-14-23(35-5)15-9-20)24(31)18-30(36(33,34)28(3)4)22-12-10-21(26)11-13-22/h8-15,19H,6-7,16-18H2,1-5H3,(H,27,32)
InChIKeyVNTOXKMPUSMOQK-UHFFFAOYSA-N
XLogP2.78
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527676
N-butyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726793
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132744325
2-[benzyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-butylpropanamide
CID 132945228
(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053427
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132944588
(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100688487
2-[(4-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]-N-ethylpropanamide
CID 132625724
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132693439
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 132705518
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132747132
N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132728556

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132731870) is N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C.
What is the InChIKey of N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is VNTOXKMPUSMOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O5S/c1-6-7-16-27-25(32)19(2)29(17-20-8-14-23(35-5)15-9-20)24(31)18-30(36(33,34)28(3)4)22-12-10-21(26)11-13-22/h8-15,19H,6-7,16-18H2,1-5H3,(H,27,32).
What are the key properties of N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-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, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132731870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).