2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C26H36FN3O5S — CID 132683033

IUPAC2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O5S/c1-5-17-28-26(32)23(6-2)29(19-20-13-15-21(35-3)16-14-20)25(31)12-9-18-30(36(4,33)34)24-11-8-7-10-22(24)27/h7-8,10-11,13-16,23H,5-6,9,12,17-19H2,1-4H3,(H,28,32)
InChIKeyYMPCHDIIJSNECL-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.71
Rot. Bonds14

About 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132683033) has the molecular formula C26H36FN3O5S and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132683033
Molecular FormulaC26H36FN3O5S
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC Name2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O5S/c1-5-17-28-26(32)23(6-2)29(19-20-13-15-21(35-3)16-14-20)25(31)12-9-18-30(36(4,33)34)24-11-8-7-10-22(24)27/h7-8,10-11,13-16,23H,5-6,9,12,17-19H2,1-4H3,(H,28,32)
InChIKeyYMPCHDIIJSNECL-UHFFFAOYSA-N
XLogP3.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678888
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621592
4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080566
(2S)-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100595769
(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100542387
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132677267
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680768
2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682601
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125082406
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132734863
2-[(4-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730327

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132683033) is 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is YMPCHDIIJSNECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5S/c1-5-17-28-26(32)23(6-2)29(19-20-13-15-21(35-3)16-14-20)25(31)12-9-18-30(36(4,33)34)24-11-8-7-10-22(24)27/h7-8,10-11,13-16,23H,5-6,9,12,17-19H2,1-4H3,(H,28,32).
What are the key properties of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 521.66 g/mol, XLogP of 3.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132683033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).