[2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate

C25H17F3N4O7S — CID 91573691

IUPAC[2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3S(=O)(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C25H17F3N4O7S/c1-38-23(35)31-22-29-18-12-11-14(13-19(18)30-22)24(39-21(34)25(26,27)28)17-10-6-5-9-16(17)20(33)32(24)40(36,37)15-7-3-2-4-8-15/h2-13H,1H3,(H2,29,30,31,35)
InChIKeyRZYUOZOMAMOFCB-UHFFFAOYSA-N
MW574.49 g/mol
LogP3.89
Rot. Bonds5

About [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate

[2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91573691) has the molecular formula C25H17F3N4O7S and a molecular weight of 574.49 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID91573691
Molecular FormulaC25H17F3N4O7S
Molecular Weight574.49 g/mol
Exact Mass574.08
IUPAC Name[2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3S(=O)(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C25H17F3N4O7S/c1-38-23(35)31-22-29-18-12-11-14(13-19(18)30-22)24(39-21(34)25(26,27)28)17-10-6-5-9-16(17)20(33)32(24)40(36,37)15-7-3-2-4-8-15/h2-13H,1H3,(H2,29,30,31,35)
InChIKeyRZYUOZOMAMOFCB-UHFFFAOYSA-N
XLogP3.89
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
methyl 2-[1-[(4-phenylphenyl)sulfonylamino]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 44413045
4'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579808
4'-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579888
methyl N-[6-[2-(3,4-difluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496113
but-2-ynyl N-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496667
methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11496932
methyl N-[6-(2-cyclohexyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 11502662
Mek-IN-1
CID 11510198
methyl N-[6-[2-(3,5-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11510521
methyl N-[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511144
methyl N-[6-[2-(3-benzylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11511733

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate (CID 91573691) is [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate is COC(=O)Nc1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3S(=O)(=O)c3ccccc3)cc2[nH]1.
What is the InChIKey of [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RZYUOZOMAMOFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O7S/c1-38-23(35)31-22-29-18-12-11-14(13-19(18)30-22)24(39-21(34)25(26,27)28)17-10-6-5-9-16(17)20(33)32(24)40(36,37)15-7-3-2-4-8-15/h2-13H,1H3,(H2,29,30,31,35).
What are the key properties of [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate?
[2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 574.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-1-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3-oxoisoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91573691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).