4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine

C30H42N4O4S — CID 118945878

IUPAC4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(OCCCN4CCOCC4)c3)ccc2n1CC1CCCCC1
InChIInChI=1S/C30H42N4O4S/c1-30(2,3)29-32-26-20-24(10-11-27(26)34(29)22-23-8-5-4-6-9-23)39(35,36)25-12-13-31-28(21-25)38-17-7-14-33-15-18-37-19-16-33/h10-13,20-21,23H,4-9,14-19,22H2,1-3H3
InChIKeyOBCZPZMZXWJOER-UHFFFAOYSA-N
MW554.76 g/mol
LogP5.24
Rot. Bonds9

About 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine

4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine (PubChem CID 118945878) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
PubChem CID118945878
Molecular FormulaC30H42N4O4S
Molecular Weight554.76 g/mol
Exact Mass554.29
IUPAC Name4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(OCCCN4CCOCC4)c3)ccc2n1CC1CCCCC1
InChIInChI=1S/C30H42N4O4S/c1-30(2,3)29-32-26-20-24(10-11-27(26)34(29)22-23-8-5-4-6-9-23)39(35,36)25-12-13-31-28(21-25)38-17-7-14-33-15-18-37-19-16-33/h10-13,20-21,23H,4-9,14-19,22H2,1-3H3
InChIKeyOBCZPZMZXWJOER-UHFFFAOYSA-N
XLogP5.24
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine (CID 118945878) is 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine is CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(OCCCN4CCOCC4)c3)ccc2n1CC1CCCCC1.
What is the InChIKey of 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine?
The InChIKey is OBCZPZMZXWJOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-30(2,3)29-32-26-20-24(10-11-27(26)34(29)22-23-8-5-4-6-9-23)39(35,36)25-12-13-31-28(21-25)38-17-7-14-33-15-18-37-19-16-33/h10-13,20-21,23H,4-9,14-19,22H2,1-3H3.
What are the key properties of 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine?
4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine has a molecular weight of 554.76 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine is sourced from PubChem (CID 118945878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).