N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C27H39N3O4S — CID 132725867

IUPACN-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-9-18-28-27(32)25(8-3)29(19-23-12-10-21(4)11-13-23)26(31)20-30(35(5,33)34)24-16-14-22(7-2)15-17-24/h10-17,25H,6-9,18-20H2,1-5H3,(H,28,32)
InChIKeyWWQIOBVRRFUVML-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.05
Rot. Bonds13

About N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132725867) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132725867
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-9-18-28-27(32)25(8-3)29(19-23-12-10-21(4)11-13-23)26(31)20-30(35(5,33)34)24-16-14-22(7-2)15-17-24/h10-17,25H,6-9,18-20H2,1-5H3,(H,28,32)
InChIKeyWWQIOBVRRFUVML-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.05
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-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560351
N-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132945035
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132736715
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559274
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581166
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100563042
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559393
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132751394
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986861
N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132738452

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132725867) is N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is WWQIOBVRRFUVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-9-18-28-27(32)25(8-3)29(19-23-12-10-21(4)11-13-23)26(31)20-30(35(5,33)34)24-16-14-22(7-2)15-17-24/h10-17,25H,6-9,18-20H2,1-5H3,(H,28,32).
What are the key properties of N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132725867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).