2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole

C27H37N3O4S2 — CID 46096457

IUPAC2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
SMILESCCOCCCn1c(SCc2ccc(OCC)cc2)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIInChI=1S/C27H37N3O4S2/c1-4-33-17-7-16-30-26-14-13-24(36(31,32)29-15-6-8-21(3)19-29)18-25(26)28-27(30)35-20-22-9-11-23(12-10-22)34-5-2/h9-14,18,21H,4-8,15-17,19-20H2,1-3H3
InChIKeyWQRTZRKPISFBBC-UHFFFAOYSA-N
MW531.74 g/mol
LogP5.57
Rot. Bonds12

About 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole

2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole (PubChem CID 46096457) has the molecular formula C27H37N3O4S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
PubChem CID46096457
Molecular FormulaC27H37N3O4S2
Molecular Weight531.74 g/mol
Exact Mass531.22
IUPAC Name2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
SMILESCCOCCCn1c(SCc2ccc(OCC)cc2)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIInChI=1S/C27H37N3O4S2/c1-4-33-17-7-16-30-26-14-13-24(36(31,32)29-15-6-8-21(3)19-29)18-25(26)28-27(30)35-20-22-9-11-23(12-10-22)34-5-2/h9-14,18,21H,4-8,15-17,19-20H2,1-3H3
InChIKeyWQRTZRKPISFBBC-UHFFFAOYSA-N
XLogP5.57
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98394488
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773397
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46098073
3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773382
3-[[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 46096297
1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46098070
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98182564
N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92768965
N-[2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 46096468
1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
The IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole (CID 46096457) is 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole is CCOCCCn1c(SCc2ccc(OCC)cc2)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
The InChIKey is WQRTZRKPISFBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S2/c1-4-33-17-7-16-30-26-14-13-24(36(31,32)29-15-6-8-21(3)19-29)18-25(26)28-27(30)35-20-22-9-11-23(12-10-22)34-5-2/h9-14,18,21H,4-8,15-17,19-20H2,1-3H3.
What are the key properties of 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole?
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole has a molecular weight of 531.74 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole is sourced from PubChem (CID 46096457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).