N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide

C26H36N4O4S — CID 87828610

IUPACN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)CNCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)c(C)c1C
InChIInChI=1S/C26H36N4O4S/c1-18-16-23(34-5)19(2)20(3)25(18)35(32,33)17-27-12-10-24(31)30(4)15-11-21-6-8-22(9-7-21)26-28-13-14-29-26/h6-9,16,27H,10-15,17H2,1-5H3,(H,28,29)
InChIKeyCHYQCQFYTZNAAF-UHFFFAOYSA-N
MW500.67 g/mol
LogP2.38
Rot. Bonds11

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide (PubChem CID 87828610) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide
PubChem CID87828610
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC NameN-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide
SMILESCOc1cc(C)c(S(=O)(=O)CNCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)c(C)c1C
InChIInChI=1S/C26H36N4O4S/c1-18-16-23(34-5)19(2)20(3)25(18)35(32,33)17-27-12-10-24(31)30(4)15-11-21-6-8-22(9-7-21)26-28-13-14-29-26/h6-9,16,27H,10-15,17H2,1-5H3,(H,28,29)
InChIKeyCHYQCQFYTZNAAF-UHFFFAOYSA-N
XLogP2.38
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide?
The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide (CID 87828610) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide.
What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide?
The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide is COc1cc(C)c(S(=O)(=O)CNCCC(=O)N(C)CCc2ccc(C3=NCCN3)cc2)c(C)c1C.
What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide?
The InChIKey is CHYQCQFYTZNAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-18-16-23(34-5)19(2)20(3)25(18)35(32,33)17-27-12-10-24(31)30(4)15-11-21-6-8-22(9-7-21)26-28-13-14-29-26/h6-9,16,27H,10-15,17H2,1-5H3,(H,28,29).
What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide?
N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide has a molecular weight of 500.67 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]-N-methylpropanamide is sourced from PubChem (CID 87828610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).