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

C30H36FN3O4S — CID 132739416

IUPAC2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O4S/c1-4-6-20-32-30(36)28(5-2)33(21-24-13-11-10-12-23(24)3)29(35)22-34(26-18-16-25(31)17-19-26)39(37,38)27-14-8-7-9-15-27/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyROASGUBFZWNEOT-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.05
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132739416) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132739416
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O4S/c1-4-6-20-32-30(36)28(5-2)33(21-24-13-11-10-12-23(24)3)29(35)22-34(26-18-16-25(31)17-19-26)39(37,38)27-14-8-7-9-15-27/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyROASGUBFZWNEOT-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

N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132747895
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547329
(2R)-N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589139
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546509
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546809
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132743087
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529757
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100543997
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100559167
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132742229
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586239
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132739429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132739416) is 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is ROASGUBFZWNEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-4-6-20-32-30(36)28(5-2)33(21-24-13-11-10-12-23(24)3)29(35)22-34(26-18-16-25(31)17-19-26)39(37,38)27-14-8-7-9-15-27/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]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]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-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132739416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).