2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide

C21H23Cl2N3OS — CID 101112971

IUPAC2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide
SMILESCSCCC(C(=O)NC(C)C)n1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H23Cl2N3OS/c1-13(2)24-21(27)19(10-11-28-3)26-18-7-5-4-6-17(18)25-20(26)14-8-9-15(22)16(23)12-14/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,27)
InChIKeyWDPKMHFBUKIAGJ-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.83
Rot. Bonds7

About 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide

2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide (PubChem CID 101112971) has the molecular formula C21H23Cl2N3OS and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide
PubChem CID101112971
Molecular FormulaC21H23Cl2N3OS
Molecular Weight436.41 g/mol
Exact Mass435.09
IUPAC Name2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide
SMILESCSCCC(C(=O)NC(C)C)n1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H23Cl2N3OS/c1-13(2)24-21(27)19(10-11-28-3)26-18-7-5-4-6-17(18)25-20(26)14-8-9-15(22)16(23)12-14/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,27)
InChIKeyWDPKMHFBUKIAGJ-UHFFFAOYSA-N
XLogP5.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide (CID 101112971) is 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide is CSCCC(C(=O)NC(C)C)n1c(-c2ccc(Cl)c(Cl)c2)nc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide?
The InChIKey is WDPKMHFBUKIAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS/c1-13(2)24-21(27)19(10-11-28-3)26-18-7-5-4-6-17(18)25-20(26)14-8-9-15(22)16(23)12-14/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,27).
What are the key properties of 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide?
2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide has a molecular weight of 436.41 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]-4-methylsulfanyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 101112971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).