N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide

C21H25N3O3S2 — CID 4083699

IUPACN-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nc2cc(S(C)(=O)=O)ccc2n1C(C)C
InChIInChI=1S/C21H25N3O3S2/c1-13(2)24-18-10-9-16(29(5,26)27)11-17(18)22-21(24)28-12-19(25)23-20-14(3)7-6-8-15(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)
InChIKeyQLYOMZYRNNQSED-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.37
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide

N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 4083699) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID4083699
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nc2cc(S(C)(=O)=O)ccc2n1C(C)C
InChIInChI=1S/C21H25N3O3S2/c1-13(2)24-18-10-9-16(29(5,26)27)11-17(18)22-21(24)28-12-19(25)23-20-14(3)7-6-8-15(20)4/h6-11,13H,12H2,1-5H3,(H,23,25)
InChIKeyQLYOMZYRNNQSED-UHFFFAOYSA-N
XLogP4.37
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide (CID 4083699) is N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide is Cc1cccc(C)c1NC(=O)CSc1nc2cc(S(C)(=O)=O)ccc2n1C(C)C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is QLYOMZYRNNQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-13(2)24-18-10-9-16(29(5,26)27)11-17(18)22-21(24)28-12-19(25)23-20-14(3)7-6-8-15(20)4/h6-11,13H,12H2,1-5H3,(H,23,25).
What are the key properties of N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 431.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4083699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).