[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate

C40H42F4N10O10S2 — CID 159644896

IUPAC[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1.O=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1
InChIInChI=1S/2C20H21F2N5O5S/c2*21-14-2-1-3-15(22)18(14)33(29,30)32-13-4-5-16-17(12-13)25-19(24-16)26-20(28)23-6-7-27-8-10-31-11-9-27/h2*1-5,12H,6-11H2,(H3,23,24,25,26,28)
InChIKeyMQVFRRJNLVJDHV-UHFFFAOYSA-N
MW962.96 g/mol
LogP4.12
Rot. Bonds14

About [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate

[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate (PubChem CID 159644896) has the molecular formula C40H42F4N10O10S2 and a molecular weight of 962.96 g/mol. Its IUPAC name is [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
PubChem CID159644896
Molecular FormulaC40H42F4N10O10S2
Molecular Weight962.96 g/mol
Exact Mass962.25
IUPAC Name[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1.O=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1
InChIInChI=1S/2C20H21F2N5O5S/c2*21-14-2-1-3-15(22)18(14)33(29,30)32-13-4-5-16-17(12-13)25-19(24-16)26-20(28)23-6-7-27-8-10-31-11-9-27/h2*1-5,12H,6-11H2,(H3,23,24,25,26,28)
InChIKeyMQVFRRJNLVJDHV-UHFFFAOYSA-N
XLogP4.12
TPSA251.30 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.96
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
The IUPAC name of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate (CID 159644896) is [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
The canonical SMILES for [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate is O=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1.O=C(NCCN1CCOCC1)Nc1nc2ccc(OS(=O)(=O)c3c(F)cccc3F)cc2[nH]1.
What is the InChIKey of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
The InChIKey is MQVFRRJNLVJDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21F2N5O5S/c2*21-14-2-1-3-15(22)18(14)33(29,30)32-13-4-5-16-17(12-13)25-19(24-16)26-20(28)23-6-7-27-8-10-31-11-9-27/h2*1-5,12H,6-11H2,(H3,23,24,25,26,28).
What are the key properties of [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate?
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate has a molecular weight of 962.96 g/mol, XLogP of 4.12, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 159644896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).