1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole

C22H24Cl2N4O3S — CID 69492936

IUPAC1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
SMILESCc1nccn1CCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)O)cc1
InChIInChI=1S/C22H24Cl2N4O3S/c1-16-25-12-15-27(16)13-3-11-26-22(29)18-6-8-19(9-7-18)28(32(30)31)14-10-17-4-2-5-20(23)21(17)24/h2,4-9,12,15H,3,10-11,13-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyBULSVVBHQXJMLB-UHFFFAOYSA-N
MW495.43 g/mol
LogP4.50
Rot. Bonds10

About 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole

1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole (PubChem CID 69492936) has the molecular formula C22H24Cl2N4O3S and a molecular weight of 495.43 g/mol. Its IUPAC name is 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
PubChem CID69492936
Molecular FormulaC22H24Cl2N4O3S
Molecular Weight495.43 g/mol
Exact Mass494.09
IUPAC Name1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole
SMILESCc1nccn1CCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)O)cc1
InChIInChI=1S/C22H24Cl2N4O3S/c1-16-25-12-15-27(16)13-3-11-26-22(29)18-6-8-19(9-7-18)28(32(30)31)14-10-17-4-2-5-20(23)21(17)24/h2,4-9,12,15H,3,10-11,13-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyBULSVVBHQXJMLB-UHFFFAOYSA-N
XLogP4.50
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole?
The IUPAC name of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole (CID 69492936) is 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole.
What is the SMILES notation for 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole?
The canonical SMILES for 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole is Cc1nccn1CCCNC(=O)c1ccc(N(CCc2cccc(Cl)c2Cl)S(=O)O)cc1.
What is the InChIKey of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole?
The InChIKey is BULSVVBHQXJMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3S/c1-16-25-12-15-27(16)13-3-11-26-22(29)18-6-8-19(9-7-18)28(32(30)31)14-10-17-4-2-5-20(23)21(17)24/h2,4-9,12,15H,3,10-11,13-14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole?
1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole has a molecular weight of 495.43 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[2-(2,3-dichlorophenyl)ethyl-sulfinoamino]benzoyl]amino]propyl]-2-methylimidazole is sourced from PubChem (CID 69492936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).