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

C14H18N4O4S — CID 110818613

IUPACmethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C14H18N4O4S/c1-16-10-15-12-9-11(3-4-13(12)16)23(20,21)18-7-5-17(6-8-18)14(19)22-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyBZBIFNIAEOXXRU-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.65
Rot. Bonds2

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

methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 110818613) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
PubChem CID110818613
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Namemethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1
InChIInChI=1S/C14H18N4O4S/c1-16-10-15-12-9-11(3-4-13(12)16)23(20,21)18-7-5-17(6-8-18)14(19)22-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyBZBIFNIAEOXXRU-UHFFFAOYSA-N
XLogP0.65
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796418
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
methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110803452
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818549
methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
CID 110799144
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110760272

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate (CID 110818613) is methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)ncn3C)CC1.
What is the InChIKey of methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is BZBIFNIAEOXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-16-10-15-12-9-11(3-4-13(12)16)23(20,21)18-7-5-17(6-8-18)14(19)22-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate?
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110818613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).