3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide

C30H36N4O6S — CID 118896595

IUPAC3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
SMILESCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(OC/C=C/CCCN)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C30H36N4O6S/c1-4-16-38-22-11-9-13-24(18-22)40-29-21-28-27(33(2)30(35)34(28)3)20-26(29)32-41(36,37)25-14-10-12-23(19-25)39-17-8-6-5-7-15-31/h6,8-14,18-21,32H,4-5,7,15-17,31H2,1-3H3/b8-6+
InChIKeySRADTRZHOULYFH-SOFGYWHQSA-N
MW580.71 g/mol
LogP4.93
Rot. Bonds14

About 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide

3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide (PubChem CID 118896595) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
PubChem CID118896595
Molecular FormulaC30H36N4O6S
Molecular Weight580.71 g/mol
Exact Mass580.24
IUPAC Name3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
SMILESCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(OC/C=C/CCCN)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C30H36N4O6S/c1-4-16-38-22-11-9-13-24(18-22)40-29-21-28-27(33(2)30(35)34(28)3)20-26(29)32-41(36,37)25-14-10-12-23(19-25)39-17-8-6-5-7-15-31/h6,8-14,18-21,32H,4-5,7,15-17,31H2,1-3H3/b8-6+
InChIKeySRADTRZHOULYFH-SOFGYWHQSA-N
XLogP4.93
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide (CID 118896595) is 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide is CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(OC/C=C/CCCN)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is SRADTRZHOULYFH-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-4-16-38-22-11-9-13-24(18-22)40-29-21-28-27(33(2)30(35)34(28)3)20-26(29)32-41(36,37)25-14-10-12-23(19-25)39-17-8-6-5-7-15-31/h6,8-14,18-21,32H,4-5,7,15-17,31H2,1-3H3/b8-6+.
What are the key properties of 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide?
3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 580.71 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118896595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).