1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole

C19H20ClN3O4S — CID 66925954

IUPAC1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole
SMILESCOCCN(C(=O)c1ccc2nc(C)n(Cc3ccccc3Cl)c2c1)S(=O)O
InChIInChI=1S/C19H20ClN3O4S/c1-13-21-17-8-7-14(19(24)23(28(25)26)9-10-27-2)11-18(17)22(13)12-15-5-3-4-6-16(15)20/h3-8,11H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyHGPZYLWBHPPIOG-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.27
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole

1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole (PubChem CID 66925954) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole
PubChem CID66925954
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole
SMILESCOCCN(C(=O)c1ccc2nc(C)n(Cc3ccccc3Cl)c2c1)S(=O)O
InChIInChI=1S/C19H20ClN3O4S/c1-13-21-17-8-7-14(19(24)23(28(25)26)9-10-27-2)11-18(17)22(13)12-15-5-3-4-6-16(15)20/h3-8,11H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyHGPZYLWBHPPIOG-UHFFFAOYSA-N
XLogP3.27
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole
CID 174361471
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
CID 70153579
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
6-[(5-bromothiophen-2-yl)-sulfinocarbamoyl]-1-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole
CID 174360847
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
CID 709571
2-butyl-3-[(2-chlorophenyl)methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 18315518
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
3-[(2-chlorophenyl)methyl]-2-methyl-N-quinolin-8-ylsulfonylbenzimidazole-5-carboxamide
CID 18315545
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 174361162
1-[(2-chlorophenyl)methyl]-2-methyl-6-propylsulfanylbenzimidazole
CID 134083749

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole (CID 66925954) is 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole is COCCN(C(=O)c1ccc2nc(C)n(Cc3ccccc3Cl)c2c1)S(=O)O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole?
The InChIKey is HGPZYLWBHPPIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-13-21-17-8-7-14(19(24)23(28(25)26)9-10-27-2)11-18(17)22(13)12-15-5-3-4-6-16(15)20/h3-8,11H,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole?
1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole has a molecular weight of 421.91 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-6-[2-methoxyethyl(sulfino)carbamoyl]-2-methylbenzimidazole is sourced from PubChem (CID 66925954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).