1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole

C33H27Cl2N4O4S- — CID 71170691

IUPAC1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole
SMILESCCC(=O)c1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(N(CC(N)=O)S(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C33H28Cl2N4O4S/c1-2-31(40)24-9-7-23(8-10-24)22-5-3-21(4-6-22)17-33-37-30(28-16-11-25(34)18-29(28)35)19-38(33)26-12-14-27(15-13-26)39(44(42)43)20-32(36)41/h3-16,18-19H,2,17,20H2,1H3,(H2,36,41)(H,42,43)/p-1
InChIKeyQCFCNMJVULPKFI-UHFFFAOYSA-M
MW646.58 g/mol
LogP6.78
Rot. Bonds11

About 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole

1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole (PubChem CID 71170691) has the molecular formula C33H27Cl2N4O4S- and a molecular weight of 646.58 g/mol. Its IUPAC name is 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole
PubChem CID71170691
Molecular FormulaC33H27Cl2N4O4S-
Molecular Weight646.58 g/mol
Exact Mass645.11
IUPAC Name1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole
SMILESCCC(=O)c1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(N(CC(N)=O)S(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C33H28Cl2N4O4S/c1-2-31(40)24-9-7-23(8-10-24)22-5-3-21(4-6-22)17-33-37-30(28-16-11-25(34)18-29(28)35)19-38(33)26-12-14-27(15-13-26)39(44(42)43)20-32(36)41/h3-16,18-19H,2,17,20H2,1H3,(H2,36,41)(H,42,43)/p-1
InChIKeyQCFCNMJVULPKFI-UHFFFAOYSA-M
XLogP6.78
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole?
The IUPAC name of 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole (CID 71170691) is 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole is CCC(=O)c1ccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3-c3ccc(N(CC(N)=O)S(=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole?
The InChIKey is QCFCNMJVULPKFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28Cl2N4O4S/c1-2-31(40)24-9-7-23(8-10-24)22-5-3-21(4-6-22)17-33-37-30(28-16-11-25(34)18-29(28)35)19-38(33)26-12-14-27(15-13-26)39(44(42)43)20-32(36)41/h3-16,18-19H,2,17,20H2,1H3,(H2,36,41)(H,42,43)/p-1.
What are the key properties of 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole?
1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole has a molecular weight of 646.58 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-2-oxoethyl)-sulfinatoamino]phenyl]-4-(2,4-dichlorophenyl)-2-[[4-(4-propanoylphenyl)phenyl]methyl]imidazole is sourced from PubChem (CID 71170691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).