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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24957598
2-[(4-ethoxyphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24958354
2-[(4-tert-butylphenoxy)methyl]-6-(2-methylsulfonylphenyl)-1H-benzimidazole
CID 24958351
2-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]-1-(trimethyl-λ4-sulfanyl)ethanol
CID 69077588
N,N-diethyl-2-[(4-phenylphenoxy)methyl]-3H-benzimidazole-5-sulfonamide
CID 3993407
6-fluoro-2-[(4-fluorophenoxy)methyl]-1H-benzimidazole
CID 23613775
2,2-dimethyl-1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]propan-1-ol
CID 69079231
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
1-cyclopropyl-N-[[2-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]methanamine
CID 175937994
1-[2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]phenyl]butan-1-ol
CID 143702615
2-[[4-(2-pyridin-3-ylphenyl)phenoxy]methyl]-1H-benzimidazole
CID 44600083
methyl 3-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoate
CID 69089344

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).