2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline

C16H16ClN3O2S — CID 14064706

IUPAC2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline
SMILESCOc1cc(Cl)c(C)c(CS(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C16H16ClN3O2S/c1-9-10(15(18)14(22-2)7-11(9)17)8-23(21)16-19-12-5-3-4-6-13(12)20-16/h3-7H,8,18H2,1-2H3,(H,19,20)
InChIKeyCOYZQHYKCZXWFF-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.42
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline (PubChem CID 14064706) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline
PubChem CID14064706
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline
SMILESCOc1cc(Cl)c(C)c(CS(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C16H16ClN3O2S/c1-9-10(15(18)14(22-2)7-11(9)17)8-23(21)16-19-12-5-3-4-6-13(12)20-16/h3-7H,8,18H2,1-2H3,(H,19,20)
InChIKeyCOYZQHYKCZXWFF-UHFFFAOYSA-N
XLogP3.42
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline (CID 14064706) is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline is COc1cc(Cl)c(C)c(CS(=O)c2nc3ccccc3[nH]2)c1N.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline?
The InChIKey is COYZQHYKCZXWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-9-10(15(18)14(22-2)7-11(9)17)8-23(21)16-19-12-5-3-4-6-13(12)20-16/h3-7H,8,18H2,1-2H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline?
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline has a molecular weight of 349.84 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methoxy-3-methylaniline is sourced from PubChem (CID 14064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).