methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H18N4O6S — CID 90988181

IUPACmethyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3S(=O)(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C23H18N4O6S/c1-33-22(29)26-21-24-18-12-11-14(13-19(18)25-21)23(30)17-10-6-5-9-16(17)20(28)27(23)34(31,32)15-7-3-2-4-8-15/h2-13,30H,1H3,(H2,24,25,26,29)
InChIKeyNXOCXQPERDEUBM-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.78
Rot. Bonds4

About methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 90988181) has the molecular formula C23H18N4O6S and a molecular weight of 478.49 g/mol. Its IUPAC name is methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID90988181
Molecular FormulaC23H18N4O6S
Molecular Weight478.49 g/mol
Exact Mass478.09
IUPAC Namemethyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3S(=O)(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C23H18N4O6S/c1-33-22(29)26-21-24-18-12-11-14(13-19(18)25-21)23(30)17-10-6-5-9-16(17)20(28)27(23)34(31,32)15-7-3-2-4-8-15/h2-13,30H,1H3,(H2,24,25,26,29)
InChIKeyNXOCXQPERDEUBM-UHFFFAOYSA-N
XLogP2.78
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 90988181) is methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3S(=O)(=O)c3ccccc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is NXOCXQPERDEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6S/c1-33-22(29)26-21-24-18-12-11-14(13-19(18)25-21)23(30)17-10-6-5-9-16(17)20(28)27(23)34(31,32)15-7-3-2-4-8-15/h2-13,30H,1H3,(H2,24,25,26,29).
What are the key properties of methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 478.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(benzenesulfonyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 90988181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).