ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate

C15H20N4O4S — CID 110818643

IUPACethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C15H20N4O4S/c1-3-23-15(20)18-6-8-19(9-7-18)24(21,22)12-4-5-14-13(10-12)16-11-17(14)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyMSFATSYXIRVXTG-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.04
Rot. Bonds3

About ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate

ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 110818643) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
PubChem CID110818643
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Nameethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C15H20N4O4S/c1-3-23-15(20)18-6-8-19(9-7-18)24(21,22)12-4-5-14-13(10-12)16-11-17(14)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyMSFATSYXIRVXTG-UHFFFAOYSA-N
XLogP1.04
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613
1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796418
ethyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110772928
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796978
5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
CID 110760298
[4-(1-methylbenzimidazol-5-yl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805478
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate (CID 110818643) is ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is MSFATSYXIRVXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-3-23-15(20)18-6-8-19(9-7-18)24(21,22)12-4-5-14-13(10-12)16-11-17(14)2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110818643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).