N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide

C27H38N4O3S — CID 11576924

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide
SMILESCCCCCc1ccc(S(=O)(=O)N(C)CCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C27H38N4O3S/c1-4-5-6-7-22-10-14-25(15-11-22)35(33,34)31(3)21-17-26(32)30(2)20-16-23-8-12-24(13-9-23)27-28-18-19-29-27/h8-15H,4-7,16-21H2,1-3H3,(H,28,29)
InChIKeyGDNZKTWUUUILHG-UHFFFAOYSA-N
MW498.69 g/mol
LogP3.48
Rot. Bonds13

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide (PubChem CID 11576924) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide
PubChem CID11576924
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide
SMILESCCCCCc1ccc(S(=O)(=O)N(C)CCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C27H38N4O3S/c1-4-5-6-7-22-10-14-25(15-11-22)35(33,34)31(3)21-17-26(32)30(2)20-16-23-8-12-24(13-9-23)27-28-18-19-29-27/h8-15H,4-7,16-21H2,1-3H3,(H,28,29)
InChIKeyGDNZKTWUUUILHG-UHFFFAOYSA-N
XLogP3.48
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide (CID 11576924) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide is CCCCCc1ccc(S(=O)(=O)N(C)CCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)cc1.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide?
The InChIKey is GDNZKTWUUUILHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-4-5-6-7-22-10-14-25(15-11-22)35(33,34)31(3)21-17-26(32)30(2)20-16-23-8-12-24(13-9-23)27-28-18-19-29-27/h8-15H,4-7,16-21H2,1-3H3,(H,28,29).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide has a molecular weight of 498.69 g/mol, XLogP of 3.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-pentylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 11576924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).