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

C27H28N2O5S — CID 24606406

IUPAC1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(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/h3-16,21,30H,17-19H2,1-2H3/b9-3+
InChIKeyVWELICCEUXUWCN-YCRREMRBSA-N
MW492.60 g/mol
LogP4.49
Rot. Bonds10

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

1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 24606406) 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-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
PubChem CID24606406
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(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/h3-16,21,30H,17-19H2,1-2H3/b9-3+
InChIKeyVWELICCEUXUWCN-YCRREMRBSA-N
XLogP4.49
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 24606427
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991
1-(2-ethylbenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144476
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]quinazolin-4-one
CID 51283429
2-[(2-methoxy-4-prop-1-enylphenoxy)methyl]-1-methylbenzimidazole
CID 2991156
1-(2-methylphenoxy)-3-[2-(methylsulfonylmethyl)benzimidazol-1-yl]propan-2-ol
CID 42942526
2-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-1-phenylethanol
CID 17471163
2-[(2-methoxy-4-prop-1-enylphenoxy)methyl]-1-prop-2-ynylbenzimidazole
CID 2988325
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
N-[3-[1-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]formamide
CID 2988717
2-methoxy-N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006614
4-(3-carbazol-9-yl-2-hydroxypropoxy)-3-methoxybenzaldehyde
CID 2947004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 24606406) is 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(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-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is VWELICCEUXUWCN-YCRREMRBSA-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/h3-16,21,30H,17-19H2,1-2H3/b9-3+.
What are the key properties of 1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
1-[2-(benzenesulfonylmethyl)benzimidazol-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 492.60 g/mol, XLogP of 4.49, 10 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-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 24606406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).