N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide

C32H38ClN3O6S — CID 133214218

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C32H38ClN3O6S/c1-2-3-17-34-32(38)30(22-25-7-5-4-6-8-25)36(23-26-9-11-27(33)12-10-26)31(37)24-42-28-13-15-29(16-14-28)43(39,40)35-18-20-41-21-19-35/h4-16,30H,2-3,17-24H2,1H3,(H,34,38)
InChIKeyXRJRZOBHHZLFFW-UHFFFAOYSA-N
MW628.19 g/mol
LogP4.30
Rot. Bonds14

About N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133214218) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133214218
Molecular FormulaC32H38ClN3O6S
Molecular Weight628.19 g/mol
Exact Mass627.22
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C32H38ClN3O6S/c1-2-3-17-34-32(38)30(22-25-7-5-4-6-8-25)36(23-26-9-11-27(33)12-10-26)31(37)24-42-28-13-15-29(16-14-28)43(39,40)35-18-20-41-21-19-35/h4-16,30H,2-3,17-24H2,1H3,(H,34,38)
InChIKeyXRJRZOBHHZLFFW-UHFFFAOYSA-N
XLogP4.30
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.19
LogP ≤ 54.30
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-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 133214238
2-[benzyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-butylpropanamide
CID 133148621
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 133214240
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700
2-[(4-methoxyphenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133236222
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-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639441
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207336
2-[(4-fluorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 133214751

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133214218) is N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XRJRZOBHHZLFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-2-3-17-34-32(38)30(22-25-7-5-4-6-8-25)36(23-26-9-11-27(33)12-10-26)31(37)24-42-28-13-15-29(16-14-28)43(39,40)35-18-20-41-21-19-35/h4-16,30H,2-3,17-24H2,1H3,(H,34,38).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 628.19 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133214218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).