4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid

C22H23Cl2N5O6S — CID 87123377

IUPAC4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
SMILESO=C(NCCC1CCN(C(=O)O)CC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C22H23Cl2N5O6S/c23-15-2-1-3-16(24)19(15)36(33,34)35-14-4-5-17-18(12-14)27-20(26-17)28-21(30)25-9-6-13-7-10-29(11-8-13)22(31)32/h1-5,12-13H,6-11H2,(H,31,32)(H3,25,26,27,28,30)
InChIKeyUILIYYFAZSDVIL-UHFFFAOYSA-N
MW556.43 g/mol
LogP4.54
Rot. Bonds7

About 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid

4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid (PubChem CID 87123377) has the molecular formula C22H23Cl2N5O6S and a molecular weight of 556.43 g/mol. Its IUPAC name is 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
PubChem CID87123377
Molecular FormulaC22H23Cl2N5O6S
Molecular Weight556.43 g/mol
Exact Mass555.07
IUPAC Name4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
SMILESO=C(NCCC1CCN(C(=O)O)CC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C22H23Cl2N5O6S/c23-15-2-1-3-16(24)19(15)36(33,34)35-14-4-5-17-18(12-14)27-20(26-17)28-21(30)25-9-6-13-7-10-29(11-8-13)22(31)32/h1-5,12-13H,6-11H2,(H,31,32)(H3,25,26,27,28,30)
InChIKeyUILIYYFAZSDVIL-UHFFFAOYSA-N
XLogP4.54
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.43
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid (CID 87123377) is 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid is O=C(NCCC1CCN(C(=O)O)CC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1.
What is the InChIKey of 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid?
The InChIKey is UILIYYFAZSDVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O6S/c23-15-2-1-3-16(24)19(15)36(33,34)35-14-4-5-17-18(12-14)27-20(26-17)28-21(30)25-9-6-13-7-10-29(11-8-13)22(31)32/h1-5,12-13H,6-11H2,(H,31,32)(H3,25,26,27,28,30).
What are the key properties of 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid?
4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 556.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87123377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).