2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide

C26H36ClN3O5S — CID 133149191

IUPAC2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCCCOCC)cc1
InChIInChI=1S/C26H36ClN3O5S/c1-4-29-36(33,34)24-14-9-21(10-15-24)11-16-25(31)30(19-22-7-12-23(27)13-8-22)20(3)26(32)28-17-6-18-35-5-2/h7-10,12-15,20,29H,4-6,11,16-19H2,1-3H3,(H,28,32)
InChIKeySCVNVYRSWHGHAG-UHFFFAOYSA-N
MW538.11 g/mol
LogP3.53
Rot. Bonds15

About 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide

2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide (PubChem CID 133149191) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide
PubChem CID133149191
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC Name2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCCCOCC)cc1
InChIInChI=1S/C26H36ClN3O5S/c1-4-29-36(33,34)24-14-9-21(10-15-24)11-16-25(31)30(19-22-7-12-23(27)13-8-22)20(3)26(32)28-17-6-18-35-5-2/h7-10,12-15,20,29H,4-6,11,16-19H2,1-3H3,(H,28,32)
InChIKeySCVNVYRSWHGHAG-UHFFFAOYSA-N
XLogP3.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 133213319
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
CID 133149196
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 133149680
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)propanamide
CID 133148681
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 133149662
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide
CID 133149701
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149679
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethyl]propanamide
CID 133237376
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822
N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237421
2-[(4-chlorophenyl)methyl-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl]amino]-N-prop-2-enylpropanamide
CID 133149295

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide (CID 133149191) is 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NCCCOCC)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide?
The InChIKey is SCVNVYRSWHGHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c1-4-29-36(33,34)24-14-9-21(10-15-24)11-16-25(31)30(19-22-7-12-23(27)13-8-22)20(3)26(32)28-17-6-18-35-5-2/h7-10,12-15,20,29H,4-6,11,16-19H2,1-3H3,(H,28,32).
What are the key properties of 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide?
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide has a molecular weight of 538.11 g/mol, XLogP of 3.53, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 133149191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).