N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide

C27H36N6O6S — CID 118896579

IUPACN-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H36N6O6S/c1-5-10-37-19-12-20(38-11-8-6-7-9-28)14-21(13-19)39-25-16-24-23(32(3)27(34)33(24)4)15-22(25)30-40(35,36)26-17-31(2)18-29-26/h12-18,30H,5-11,28H2,1-4H3
InChIKeyKYGTZHDLDHFQHW-UHFFFAOYSA-N
MW572.69 g/mol
LogP3.50
Rot. Bonds14

About N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide

N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118896579) has the molecular formula C27H36N6O6S and a molecular weight of 572.69 g/mol. Its IUPAC name is N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118896579
Molecular FormulaC27H36N6O6S
Molecular Weight572.69 g/mol
Exact Mass572.24
IUPAC NameN-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H36N6O6S/c1-5-10-37-19-12-20(38-11-8-6-7-9-28)14-21(13-19)39-25-16-24-23(32(3)27(34)33(24)4)15-22(25)30-40(35,36)26-17-31(2)18-29-26/h12-18,30H,5-11,28H2,1-4H3
InChIKeyKYGTZHDLDHFQHW-UHFFFAOYSA-N
XLogP3.50
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (CID 118896579) is N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is CCCOc1cc(OCCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KYGTZHDLDHFQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6S/c1-5-10-37-19-12-20(38-11-8-6-7-9-28)14-21(13-19)39-25-16-24-23(32(3)27(34)33(24)4)15-22(25)30-40(35,36)26-17-31(2)18-29-26/h12-18,30H,5-11,28H2,1-4H3.
What are the key properties of N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 572.69 g/mol, XLogP of 3.50, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118896579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).