2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide

C26H35N3O6S — CID 133148621

IUPAC2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H35N3O6S/c1-3-4-14-27-26(31)21(2)29(19-22-8-6-5-7-9-22)25(30)20-35-23-10-12-24(13-11-23)36(32,33)28-15-17-34-18-16-28/h5-13,21H,3-4,14-20H2,1-2H3,(H,27,31)
InChIKeyKMUDFCZXMWYEPJ-UHFFFAOYSA-N
MW517.65 g/mol
LogP2.42
Rot. Bonds12

About 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 133148621) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID133148621
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H35N3O6S/c1-3-4-14-27-26(31)21(2)29(19-22-8-6-5-7-9-22)25(30)20-35-23-10-12-24(13-11-23)36(32,33)28-15-17-34-18-16-28/h5-13,21H,3-4,14-20H2,1-2H3,(H,27,31)
InChIKeyKMUDFCZXMWYEPJ-UHFFFAOYSA-N
XLogP2.42
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-hydroxyethyl)propanamide
CID 133148569
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(3-propan-2-yloxypropyl)propanamide
CID 133148603
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133214218
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133213215
2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133149592
2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 133149588
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132706995
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-prop-2-enylpropanamide
CID 133213708
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(2-phenylethyl)acetamide
CID 133237271
N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenylacetamide
CID 133238369
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236222
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 133238365

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide (CID 133148621) is 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is KMUDFCZXMWYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-3-4-14-27-26(31)21(2)29(19-22-8-6-5-7-9-22)25(30)20-35-23-10-12-24(13-11-23)36(32,33)28-15-17-34-18-16-28/h5-13,21H,3-4,14-20H2,1-2H3,(H,27,31).
What are the key properties of 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 517.65 g/mol, XLogP of 2.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133148621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).