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

C17H19N3O2S — CID 14064697

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline
SMILESCCOc1ccc2nc(S(=O)Cc3cc(C)ccc3N)[nH]c2c1
InChIInChI=1S/C17H19N3O2S/c1-3-22-13-5-7-15-16(9-13)20-17(19-15)23(21)10-12-8-11(2)4-6-14(12)18/h4-9H,3,10,18H2,1-2H3,(H,19,20)
InChIKeyYNZZHOUIQLHHBQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.16
Rot. Bonds5

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

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline (PubChem CID 14064697) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline
PubChem CID14064697
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline
SMILESCCOc1ccc2nc(S(=O)Cc3cc(C)ccc3N)[nH]c2c1
InChIInChI=1S/C17H19N3O2S/c1-3-22-13-5-7-15-16(9-13)20-17(19-15)23(21)10-12-8-11(2)4-6-14(12)18/h4-9H,3,10,18H2,1-2H3,(H,19,20)
InChIKeyYNZZHOUIQLHHBQ-UHFFFAOYSA-N
XLogP3.16
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9568614
Prilosec
CID 4594
Fabomotizole
CID 9862937
Omeprazole sulfide
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Omeprazole sulfone
CID 145900
5-o-Desmethylomeprazole
CID 10404448
(r)-Omeprazole
CID 9579578
6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
N-benzyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1387415
2-(2-phenoxyethylsulfonyl)-1H-benzimidazole
CID 576549
6-methoxy-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 702869
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 1399896

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline (CID 14064697) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline is CCOc1ccc2nc(S(=O)Cc3cc(C)ccc3N)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
The InChIKey is YNZZHOUIQLHHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-22-13-5-7-15-16(9-13)20-17(19-15)23(21)10-12-8-11(2)4-6-14(12)18/h4-9H,3,10,18H2,1-2H3,(H,19,20).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methylaniline has a molecular weight of 329.43 g/mol, XLogP of 3.16, 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]-4-methylaniline is sourced from PubChem (CID 14064697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).