(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H29N3O5S — CID 42918344

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCCCn1c(COC(=O)C2CC3CCCC(C2)C3=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H29N3O5S/c1-2-3-9-25-19-8-7-17(31(23,28)29)12-18(19)24-20(25)13-30-22(27)16-10-14-5-4-6-15(11-16)21(14)26/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H2,23,28,29)
InChIKeyZEZUAKYBQGHLKU-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.92
Rot. Bonds7

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 42918344) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID42918344
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCCCn1c(COC(=O)C2CC3CCCC(C2)C3=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H29N3O5S/c1-2-3-9-25-19-8-7-17(31(23,28)29)12-18(19)24-20(25)13-30-22(27)16-10-14-5-4-6-15(11-16)21(14)26/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H2,23,28,29)
InChIKeyZEZUAKYBQGHLKU-UHFFFAOYSA-N
XLogP2.92
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 42918344) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CCCCn1c(COC(=O)C2CC3CCCC(C2)C3=O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZEZUAKYBQGHLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-2-3-9-25-19-8-7-17(31(23,28)29)12-18(19)24-20(25)13-30-22(27)16-10-14-5-4-6-15(11-16)21(14)26/h7-8,12,14-16H,2-6,9-11,13H2,1H3,(H2,23,28,29).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 42918344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).