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

C26H34N6O6S — CID 118896387

IUPACN-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H34N6O6S/c1-5-9-36-18-11-19(37-10-7-6-8-27)13-20(12-18)38-24-15-23-22(31(3)26(33)32(23)4)14-21(24)29-39(34,35)25-16-30(2)17-28-25/h11-17,29H,5-10,27H2,1-4H3
InChIKeyQVUCXHDGQWWKCE-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.11
Rot. Bonds13

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

N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 118896387) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
PubChem CID118896387
Molecular FormulaC26H34N6O6S
Molecular Weight558.66 g/mol
Exact Mass558.23
IUPAC NameN-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
SMILESCCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H34N6O6S/c1-5-9-36-18-11-19(37-10-7-6-8-27)13-20(12-18)38-24-15-23-22(31(3)26(33)32(23)4)14-21(24)29-39(34,35)25-16-30(2)17-28-25/h11-17,29H,5-10,27H2,1-4H3
InChIKeyQVUCXHDGQWWKCE-UHFFFAOYSA-N
XLogP3.11
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 53.11
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-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide (CID 118896387) is N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is CCCOc1cc(OCCCCN)cc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)cn2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is QVUCXHDGQWWKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-5-9-36-18-11-19(37-10-7-6-8-27)13-20(12-18)38-24-15-23-22(31(3)26(33)32(23)4)14-21(24)29-39(34,35)25-16-30(2)17-28-25/h11-17,29H,5-10,27H2,1-4H3.
What are the key properties of N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide?
N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 558.66 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 118896387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).