1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole

C21H22Cl2N3O4S- — CID 174361471

IUPAC1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole
SMILESCCC(O)CCN(C(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1)S(=O)[O-]
InChIInChI=1S/C21H23Cl2N3O4S/c1-3-17(27)8-9-26(31(29)30)21(28)14-5-7-19-20(10-14)25(13(2)24-19)12-15-4-6-16(22)11-18(15)23/h4-7,10-11,17,27H,3,8-9,12H2,1-2H3,(H,29,30)/p-1
InChIKeyYRHHBGDAFLUGCM-UHFFFAOYSA-M
MW483.40 g/mol
LogP4.10
Rot. Bonds8

About 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole

1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole (PubChem CID 174361471) has the molecular formula C21H22Cl2N3O4S- and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole
PubChem CID174361471
Molecular FormulaC21H22Cl2N3O4S-
Molecular Weight483.40 g/mol
Exact Mass482.07
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole
SMILESCCC(O)CCN(C(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1)S(=O)[O-]
InChIInChI=1S/C21H23Cl2N3O4S/c1-3-17(27)8-9-26(31(29)30)21(28)14-5-7-19-20(10-14)25(13(2)24-19)12-15-4-6-16(22)11-18(15)23/h4-7,10-11,17,27H,3,8-9,12H2,1-2H3,(H,29,30)/p-1
InChIKeyYRHHBGDAFLUGCM-UHFFFAOYSA-M
XLogP4.10
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.10
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-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole (CID 174361471) is 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole is CCC(O)CCN(C(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1)S(=O)[O-].
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole?
The InChIKey is YRHHBGDAFLUGCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23Cl2N3O4S/c1-3-17(27)8-9-26(31(29)30)21(28)14-5-7-19-20(10-14)25(13(2)24-19)12-15-4-6-16(22)11-18(15)23/h4-7,10-11,17,27H,3,8-9,12H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole?
1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole has a molecular weight of 483.40 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-6-[3-hydroxypentyl(sulfinato)carbamoyl]-2-methylbenzimidazole is sourced from PubChem (CID 174361471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).