2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline

C16H17N3O2S — CID 14064695

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline
SMILESCOc1ccc2nc(S(=O)Cc3cc(C)ccc3N)[nH]c2c1
InChIInChI=1S/C16H17N3O2S/c1-10-3-5-13(17)11(7-10)9-22(20)16-18-14-6-4-12(21-2)8-15(14)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyKKKWYYVDWPRCKU-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.77
Rot. Bonds4

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline (PubChem CID 14064695) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline
PubChem CID14064695
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline
SMILESCOc1ccc2nc(S(=O)Cc3cc(C)ccc3N)[nH]c2c1
InChIInChI=1S/C16H17N3O2S/c1-10-3-5-13(17)11(7-10)9-22(20)16-18-14-6-4-12(21-2)8-15(14)19-16/h3-8H,9,17H2,1-2H3,(H,18,19)
InChIKeyKKKWYYVDWPRCKU-UHFFFAOYSA-N
XLogP2.77
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.77
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-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline (CID 14064695) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline is COc1ccc2nc(S(=O)Cc3cc(C)ccc3N)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
The InChIKey is KKKWYYVDWPRCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-3-5-13(17)11(7-10)9-22(20)16-18-14-6-4-12(21-2)8-15(14)19-16/h3-8H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline has a molecular weight of 315.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline is sourced from PubChem (CID 14064695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).