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

C30H36FN3O4S — CID 132739347

IUPAC2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-6-26(29(36)32-30(3,4)5)33(20-23-12-8-7-9-13-23)28(35)21-34(27-15-11-10-14-25(27)31)39(37,38)24-18-16-22(2)17-19-24/h7-19,26H,6,20-21H2,1-5H3,(H,32,36)
InChIKeyJBOJRSVGUCSXOP-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.05
Rot. Bonds10

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

2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132739347) 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-tert-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
PubChem CID132739347
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O4S/c1-6-26(29(36)32-30(3,4)5)33(20-23-12-8-7-9-13-23)28(35)21-34(27-15-11-10-14-25(27)31)39(37,38)24-18-16-22(2)17-19-24/h7-19,26H,6,20-21H2,1-5H3,(H,32,36)
InChIKeyJBOJRSVGUCSXOP-UHFFFAOYSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

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

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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-butylbutanamide
CID 132739346
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132736027
N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132739467
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742694
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741707
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125084568
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132738373
N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132745104
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125054301

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (CID 132739347) is 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)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-tert-butylbutanamide?
The InChIKey is JBOJRSVGUCSXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-6-26(29(36)32-30(3,4)5)33(20-23-12-8-7-9-13-23)28(35)21-34(27-15-11-10-14-25(27)31)39(37,38)24-18-16-22(2)17-19-24/h7-19,26H,6,20-21H2,1-5H3,(H,32,36).
What are the key properties of 2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 553.70 g/mol, XLogP of 5.05, 10 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-tert-butylbutanamide is sourced from PubChem (CID 132739347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).