ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

C21H30N4O5S2 — CID 2999759

IUPACethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H30N4O5S2/c1-3-5-10-25-18-7-6-16(32(22,28)29)13-17(18)23-21(25)31-14-19(26)24-11-8-15(9-12-24)20(27)30-4-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H2,22,28,29)
InChIKeyVISCYQMBQPIXRF-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.38
Rot. Bonds9

About ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 2999759) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID2999759
Molecular FormulaC21H30N4O5S2
Molecular Weight482.63 g/mol
Exact Mass482.17
IUPAC Nameethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H30N4O5S2/c1-3-5-10-25-18-7-6-16(32(22,28)29)13-17(18)23-21(25)31-14-19(26)24-11-8-15(9-12-24)20(27)30-4-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H2,22,28,29)
InChIKeyVISCYQMBQPIXRF-UHFFFAOYSA-N
XLogP2.38
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate (CID 2999759) is ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is CCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is VISCYQMBQPIXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-3-5-10-25-18-7-6-16(32(22,28)29)13-17(18)23-21(25)31-14-19(26)24-11-8-15(9-12-24)20(27)30-4-2/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H2,22,28,29).
What are the key properties of ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2999759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).