2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide

C30H36FN3O5S — CID 132743087

IUPAC2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O5S/c1-4-6-20-32-30(36)28(5-2)33(21-23-12-18-26(39-3)19-13-23)29(35)22-34(25-16-14-24(31)15-17-25)40(37,38)27-10-8-7-9-11-27/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyZLGNJYOIQBLYAN-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.75
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132743087) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132743087
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O5S/c1-4-6-20-32-30(36)28(5-2)33(21-23-12-18-26(39-3)19-13-23)29(35)22-34(25-16-14-24(31)15-17-25)40(37,38)27-10-8-7-9-11-27/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyZLGNJYOIQBLYAN-UHFFFAOYSA-N
XLogP4.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.75
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

(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577970
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132746492
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132750980
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100540473
(2R)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100657020
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132744325
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746019
(2S)-N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100657376
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100580157
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132691160
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634638
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132688771

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide (CID 132743087) is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is ZLGNJYOIQBLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-4-6-20-32-30(36)28(5-2)33(21-23-12-18-26(39-3)19-13-23)29(35)22-34(25-16-14-24(31)15-17-25)40(37,38)27-10-8-7-9-11-27/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 569.70 g/mol, XLogP of 4.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132743087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).