ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate

C23H26N4O5S2 — CID 6616633

IUPACethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O5S2/c1-2-32-23(29)26-14-12-17(13-15-26)24-21(28)16-33-22-25-19-10-6-7-11-20(19)27(22)34(30,31)18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3,(H,24,28)
InChIKeyVPHBTXYPONEJBP-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.10
Rot. Bonds7

About ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate (PubChem CID 6616633) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
PubChem CID6616633
Molecular FormulaC23H26N4O5S2
Molecular Weight502.62 g/mol
Exact Mass502.13
IUPAC Nameethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O5S2/c1-2-32-23(29)26-14-12-17(13-15-26)24-21(28)16-33-22-25-19-10-6-7-11-20(19)27(22)34(30,31)18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3,(H,24,28)
InChIKeyVPHBTXYPONEJBP-UHFFFAOYSA-N
XLogP3.10
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
ethyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27902875
3-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-N-ethylpropanamide
CID 992142
ethyl 4-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 43004410
ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
CID 33113574
ethyl 4-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27954713
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
ethyl 4-[[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 46606199
1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
CID 4642224
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N,N-dimethylacetamide
CID 654945
N-cyclopropyl-2-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate (CID 6616633) is ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
The InChIKey is VPHBTXYPONEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-2-32-23(29)26-14-12-17(13-15-26)24-21(28)16-33-22-25-19-10-6-7-11-20(19)27(22)34(30,31)18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3,(H,24,28).
What are the key properties of ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 502.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 6616633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).