2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole

C24H22N3O3S- — CID 118249900

IUPAC2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole
SMILESO=S([O-])NCc1ccccc1-c1ccc2nc(COc3ccc(C4CC4)cc3)[nH]c2c1
InChIInChI=1S/C24H23N3O3S/c28-31(29)25-14-19-3-1-2-4-21(19)18-9-12-22-23(13-18)27-24(26-22)15-30-20-10-7-17(8-11-20)16-5-6-16/h1-4,7-13,16,25H,5-6,14-15H2,(H,26,27)(H,28,29)/p-1
InChIKeyPDKMCLAPJPDACH-UHFFFAOYSA-M
MW432.53 g/mol
LogP4.57
Rot. Bonds8

About 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole

2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole (PubChem CID 118249900) has the molecular formula C24H22N3O3S- and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole
PubChem CID118249900
Molecular FormulaC24H22N3O3S-
Molecular Weight432.53 g/mol
Exact Mass432.14
IUPAC Name2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole
SMILESO=S([O-])NCc1ccccc1-c1ccc2nc(COc3ccc(C4CC4)cc3)[nH]c2c1
InChIInChI=1S/C24H23N3O3S/c28-31(29)25-14-19-3-1-2-4-21(19)18-9-12-22-23(13-18)27-24(26-22)15-30-20-10-7-17(8-11-20)16-5-6-16/h1-4,7-13,16,25H,5-6,14-15H2,(H,26,27)(H,28,29)/p-1
InChIKeyPDKMCLAPJPDACH-UHFFFAOYSA-M
XLogP4.57
TPSA90.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole (CID 118249900) is 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole is O=S([O-])NCc1ccccc1-c1ccc2nc(COc3ccc(C4CC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole?
The InChIKey is PDKMCLAPJPDACH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N3O3S/c28-31(29)25-14-19-3-1-2-4-21(19)18-9-12-22-23(13-18)27-24(26-22)15-30-20-10-7-17(8-11-20)16-5-6-16/h1-4,7-13,16,25H,5-6,14-15H2,(H,26,27)(H,28,29)/p-1.
What are the key properties of 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole?
2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole has a molecular weight of 432.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylphenoxy)methyl]-6-[2-[(sulfinatoamino)methyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 118249900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).