[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate

C27H30ClF2N3O5S — CID 126962421

IUPAC[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate
SMILESO=C(NC1CCC(OS(=O)(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19?,20?,25-/m0/s1
InChIKeySEHWHKGFYAXJEE-FGJIOPLASA-N
MW582.07 g/mol
LogP6.00
Rot. Bonds7

About [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate

[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate (PubChem CID 126962421) has the molecular formula C27H30ClF2N3O5S and a molecular weight of 582.07 g/mol. Its IUPAC name is [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate
PubChem CID126962421
Molecular FormulaC27H30ClF2N3O5S
Molecular Weight582.07 g/mol
Exact Mass581.16
IUPAC Name[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate
SMILESO=C(NC1CCC(OS(=O)(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19?,20?,25-/m0/s1
InChIKeySEHWHKGFYAXJEE-FGJIOPLASA-N
XLogP6.00
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.07
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate?
The IUPAC name of [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate (CID 126962421) is [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate.
What is the SMILES notation for [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate?
The canonical SMILES for [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate is O=C(NC1CCC(OS(=O)(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate?
The InChIKey is SEHWHKGFYAXJEE-FGJIOPLASA-N. The full InChI is InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19?,20?,25-/m0/s1.
What are the key properties of [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate?
[4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate has a molecular weight of 582.07 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]cyclohexyl] hydrogen sulfate is sourced from PubChem (CID 126962421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).