2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole

C23H18F2N2O4S — CID 25390538

IUPAC2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole
SMILESCOc1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1OC(F)F
InChIInChI=1S/C23H18F2N2O4S/c1-30-19-12-11-15(13-20(19)31-23(24)25)14-21(32(28,29)16-7-3-2-4-8-16)22-26-17-9-5-6-10-18(17)27-22/h2-14,23H,1H3,(H,26,27)/b21-14+
InChIKeyDLEKDZLNHWXPCR-KGENOOAVSA-N
MW456.47 g/mol
LogP5.14
Rot. Bonds7

About 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole

2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole (PubChem CID 25390538) has the molecular formula C23H18F2N2O4S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole
PubChem CID25390538
Molecular FormulaC23H18F2N2O4S
Molecular Weight456.47 g/mol
Exact Mass456.10
IUPAC Name2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole
SMILESCOc1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1OC(F)F
InChIInChI=1S/C23H18F2N2O4S/c1-30-19-12-11-15(13-20(19)31-23(24)25)14-21(32(28,29)16-7-3-2-4-8-16)22-26-17-9-5-6-10-18(17)27-22/h2-14,23H,1H3,(H,26,27)/b21-14+
InChIKeyDLEKDZLNHWXPCR-KGENOOAVSA-N
XLogP5.14
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(E)-2-(benzenesulfonyl)-2-(1H-benzimidazol-2-yl)ethenyl]benzoate
CID 6224133
N-[(E)-1-(1H-benzimidazol-2-yl)-2-(3,4-dimethoxyphenyl)ethenyl]benzamide
CID 5334230
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-[(Z)-1-chloro-2-[2-(difluoromethoxy)phenyl]ethenyl]-1H-benzimidazole
CID 6088566
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
2-(1H-benzimidazol-2-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(1H-indol-3-yl)prop-2-en-1-one
CID 154759718
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]hydroxylamine
CID 76872352
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964
(E)-1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 25405762
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 135788519
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole?
The IUPAC name of 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole (CID 25390538) is 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole is COc1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1OC(F)F.
What is the InChIKey of 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole?
The InChIKey is DLEKDZLNHWXPCR-KGENOOAVSA-N. The full InChI is InChI=1S/C23H18F2N2O4S/c1-30-19-12-11-15(13-20(19)31-23(24)25)14-21(32(28,29)16-7-3-2-4-8-16)22-26-17-9-5-6-10-18(17)27-22/h2-14,23H,1H3,(H,26,27)/b21-14+.
What are the key properties of 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole?
2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole has a molecular weight of 456.47 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(benzenesulfonyl)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole is sourced from PubChem (CID 25390538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).