2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide

C30H37N3O4S — CID 132685424

IUPAC2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37N3O4S/c1-6-27(30(35)31-7-2)32(20-25-11-9-8-10-12-25)29(34)21-33(28-19-23(4)13-16-24(28)5)38(36,37)26-17-14-22(3)15-18-26/h8-19,27H,6-7,20-21H2,1-5H3,(H,31,35)
InChIKeyZKAHASJXTLJFKY-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.75
Rot. Bonds11

About 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132685424) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132685424
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H37N3O4S/c1-6-27(30(35)31-7-2)32(20-25-11-9-8-10-12-25)29(34)21-33(28-19-23(4)13-16-24(28)5)38(36,37)26-17-14-22(3)15-18-26/h8-19,27H,6-7,20-21H2,1-5H3,(H,31,35)
InChIKeyZKAHASJXTLJFKY-UHFFFAOYSA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132688551
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132738168
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132685310
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132688026
2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132683199
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738180
(2R)-2-[benzyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537931
2-[benzyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687851
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132633580
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132689069
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638871

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132685424) is 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The InChIKey is ZKAHASJXTLJFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-6-27(30(35)31-7-2)32(20-25-11-9-8-10-12-25)29(34)21-33(28-19-23(4)13-16-24(28)5)38(36,37)26-17-14-22(3)15-18-26/h8-19,27H,6-7,20-21H2,1-5H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 535.71 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132685424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).