methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C27H25N3O5S — CID 123160653

IUPACmethyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1Cc2cc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)ccc2C1=O
InChIInChI=1S/C27H25N3O5S/c1-17(2)25(27(32)35-3)30-16-21-14-20(8-13-24(21)26(30)31)19-6-9-22(10-7-19)29-36(33,34)23-11-4-18(15-28)5-12-23/h4-14,17,25,29H,16H2,1-3H3
InChIKeyXTGFYSFTTLYKLR-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.18
Rot. Bonds7

About methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 123160653) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID123160653
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Namemethyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1Cc2cc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)ccc2C1=O
InChIInChI=1S/C27H25N3O5S/c1-17(2)25(27(32)35-3)30-16-21-14-20(8-13-24(21)26(30)31)19-6-9-22(10-7-19)29-36(33,34)23-11-4-18(15-28)5-12-23/h4-14,17,25,29H,16H2,1-3H3
InChIKeyXTGFYSFTTLYKLR-UHFFFAOYSA-N
XLogP4.18
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 123160653) is methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)C(C(C)C)N1Cc2cc(-c3ccc(NS(=O)(=O)c4ccc(C#N)cc4)cc3)ccc2C1=O.
What is the InChIKey of methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is XTGFYSFTTLYKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-17(2)25(27(32)35-3)30-16-21-14-20(8-13-24(21)26(30)31)19-6-9-22(10-7-19)29-36(33,34)23-11-4-18(15-28)5-12-23/h4-14,17,25,29H,16H2,1-3H3.
What are the key properties of methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 503.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 123160653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).