2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide

C25H25N3O3S — CID 67907883

IUPAC2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
SMILESC=CC(c1ccccc1OC)c1cc(CC2(C)N=c3ccccc3=N2)ccc1S(N)(=O)=O
InChIInChI=1S/C25H25N3O3S/c1-4-18(19-9-5-8-12-23(19)31-3)20-15-17(13-14-24(20)32(26,29)30)16-25(2)27-21-10-6-7-11-22(21)28-25/h4-15,18H,1,16H2,2-3H3,(H2,26,29,30)
InChIKeyJWJVQZCYZYRXBL-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.87
Rot. Bonds7

About 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide

2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide (PubChem CID 67907883) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
PubChem CID67907883
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide
SMILESC=CC(c1ccccc1OC)c1cc(CC2(C)N=c3ccccc3=N2)ccc1S(N)(=O)=O
InChIInChI=1S/C25H25N3O3S/c1-4-18(19-9-5-8-12-23(19)31-3)20-15-17(13-14-24(20)32(26,29)30)16-25(2)27-21-10-6-7-11-22(21)28-25/h4-15,18H,1,16H2,2-3H3,(H2,26,29,30)
InChIKeyJWJVQZCYZYRXBL-UHFFFAOYSA-N
XLogP2.87
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide (CID 67907883) is 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide is C=CC(c1ccccc1OC)c1cc(CC2(C)N=c3ccccc3=N2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is JWJVQZCYZYRXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-18(19-9-5-8-12-23(19)31-3)20-15-17(13-14-24(20)32(26,29)30)16-25(2)27-21-10-6-7-11-22(21)28-25/h4-15,18H,1,16H2,2-3H3,(H2,26,29,30).
What are the key properties of 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide?
2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)prop-2-enyl]-4-[(2-methylbenzimidazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 67907883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).