1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

C27H28N2O5S — CID 24606427

IUPAC1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccc(OCC(O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H28N2O5S/c1-3-9-20-14-15-25(26(16-20)33-2)34-18-21(30)17-29-24-13-8-7-12-23(24)28-27(29)19-35(31,32)22-10-5-4-6-11-22/h3-8,10-16,21,30H,1,9,17-19H2,2H3
InChIKeyKKMOOYMEHABIAU-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.19
Rot. Bonds11

About 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol (PubChem CID 24606427) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
PubChem CID24606427
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccc(OCC(O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H28N2O5S/c1-3-9-20-14-15-25(26(16-20)33-2)34-18-21(30)17-29-24-13-8-7-12-23(24)28-27(29)19-35(31,32)22-10-5-4-6-11-22/h3-8,10-16,21,30H,1,9,17-19H2,2H3
InChIKeyKKMOOYMEHABIAU-UHFFFAOYSA-N
XLogP4.19
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24606406
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961
1-(2,6-dimethoxyphenoxy)-3-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620613
1-(2-ethylbenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144476
1-(2-methylphenoxy)-3-[2-(methylsulfonylmethyl)benzimidazol-1-yl]propan-2-ol
CID 42942526
N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
CID 16970965
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 18885701
N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974167
(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970833
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-2-ol
CID 25495255
2-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-1-phenylethanol
CID 17471163
2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol (CID 24606427) is 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccc(OCC(O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is KKMOOYMEHABIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-9-20-14-15-25(26(16-20)33-2)34-18-21(30)17-29-24-13-8-7-12-23(24)28-27(29)19-35(31,32)22-10-5-4-6-11-22/h3-8,10-16,21,30H,1,9,17-19H2,2H3.
What are the key properties of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 492.60 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 24606427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).