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

C24H32FN3O5S — CID 132678888

IUPAC2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O5S/c1-5-15-26-24(30)21(6-2)27(16-18-11-13-19(33-3)14-12-18)23(29)17-28(34(4,31)32)22-10-8-7-9-20(22)25/h7-14,21H,5-6,15-17H2,1-4H3,(H,26,30)
InChIKeyVEHPNOUJQDRTIU-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.93
Rot. Bonds12

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

2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132678888) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132678888
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Name2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O5S/c1-5-15-26-24(30)21(6-2)27(16-18-11-13-19(33-3)14-12-18)23(29)17-28(34(4,31)32)22-10-8-7-9-20(22)25/h7-14,21H,5-6,15-17H2,1-4H3,(H,26,30)
InChIKeyVEHPNOUJQDRTIU-UHFFFAOYSA-N
XLogP2.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.93
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-propan-2-ylbutanamide
CID 132945496
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680710
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027
(2S)-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607068
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132683033
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100623248
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678895
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503644
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132677555
2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622871
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132680534
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132678888) is 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is VEHPNOUJQDRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O5S/c1-5-15-26-24(30)21(6-2)27(16-18-11-13-19(33-3)14-12-18)23(29)17-28(34(4,31)32)22-10-8-7-9-20(22)25/h7-14,21H,5-6,15-17H2,1-4H3,(H,26,30).
What are the key properties of 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 493.60 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132678888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).