2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide

C30H36FN3O4S — CID 132739346

IUPAC2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-4-6-20-32-30(36)27(5-2)33(21-24-12-8-7-9-13-24)29(35)22-34(28-15-11-10-14-26(28)31)39(37,38)25-18-16-23(3)17-19-25/h7-19,27H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyZRULEVCACUPXTL-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.05
Rot. Bonds13

About 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide

2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide (PubChem CID 132739346) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
PubChem CID132739346
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-4-6-20-32-30(36)27(5-2)33(21-24-12-8-7-9-13-24)29(35)22-34(28-15-11-10-14-26(28)31)39(37,38)25-18-16-23(3)17-19-25/h7-19,27H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyZRULEVCACUPXTL-UHFFFAOYSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125100491
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132686225
(2S)-2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729108
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132739347
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742694
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293
(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629778
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132746834
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635848
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545123
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide (CID 132739346) is 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide?
The InChIKey is ZRULEVCACUPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-4-6-20-32-30(36)27(5-2)33(21-24-12-8-7-9-13-24)29(35)22-34(28-15-11-10-14-26(28)31)39(37,38)25-18-16-23(3)17-19-25/h7-19,27H,4-6,20-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide?
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide has a molecular weight of 553.70 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132739346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).