2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide

C23H28Cl2N4O4S — CID 57342336

IUPAC2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
SMILESCc1c(Cl)ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIInChI=1S/C23H28Cl2N4O4S/c1-16-19(24)8-9-20(22(16)25)34(31,32)29(3)12-13-33-15-21(30)28(2)14-17-4-6-18(7-5-17)23-26-10-11-27-23/h4-9H,10-15H2,1-3H3,(H,26,27)
InChIKeyIOZWNCSTDKYYGK-UHFFFAOYSA-N
MW527.47 g/mol
LogP2.95
Rot. Bonds10

About 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide

2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide (PubChem CID 57342336) has the molecular formula C23H28Cl2N4O4S and a molecular weight of 527.47 g/mol. Its IUPAC name is 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
PubChem CID57342336
Molecular FormulaC23H28Cl2N4O4S
Molecular Weight527.47 g/mol
Exact Mass526.12
IUPAC Name2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
SMILESCc1c(Cl)ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl
InChIInChI=1S/C23H28Cl2N4O4S/c1-16-19(24)8-9-20(22(16)25)34(31,32)29(3)12-13-33-15-21(30)28(2)14-17-4-6-18(7-5-17)23-26-10-11-27-23/h4-9H,10-15H2,1-3H3,(H,26,27)
InChIKeyIOZWNCSTDKYYGK-UHFFFAOYSA-N
XLogP2.95
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide (CID 57342336) is 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide is Cc1c(Cl)ccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl.
What is the InChIKey of 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
The InChIKey is IOZWNCSTDKYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O4S/c1-16-19(24)8-9-20(22(16)25)34(31,32)29(3)12-13-33-15-21(30)28(2)14-17-4-6-18(7-5-17)23-26-10-11-27-23/h4-9H,10-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide has a molecular weight of 527.47 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 57342336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).