2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline

C16H17N3O2S — CID 14064679

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
SMILESCCOc1ccc2nc(S(=O)Cc3ccccc3N)[nH]c2c1
InChIInChI=1S/C16H17N3O2S/c1-2-21-12-7-8-14-15(9-12)19-16(18-14)22(20)10-11-5-3-4-6-13(11)17/h3-9H,2,10,17H2,1H3,(H,18,19)
InChIKeyNXFRNOKEWVGKEI-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.85
Rot. Bonds5

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline (PubChem CID 14064679) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
PubChem CID14064679
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline
SMILESCCOc1ccc2nc(S(=O)Cc3ccccc3N)[nH]c2c1
InChIInChI=1S/C16H17N3O2S/c1-2-21-12-7-8-14-15(9-12)19-16(18-14)22(20)10-11-5-3-4-6-13(11)17/h3-9H,2,10,17H2,1H3,(H,18,19)
InChIKeyNXFRNOKEWVGKEI-UHFFFAOYSA-N
XLogP2.85
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline (CID 14064679) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline is CCOc1ccc2nc(S(=O)Cc3ccccc3N)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
The InChIKey is NXFRNOKEWVGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-21-12-7-8-14-15(9-12)19-16(18-14)22(20)10-11-5-3-4-6-13(11)17/h3-9H,2,10,17H2,1H3,(H,18,19).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline has a molecular weight of 315.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]aniline is sourced from PubChem (CID 14064679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).