N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide

C16H21BrN2O4S — CID 175498839

IUPACN-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cc(Br)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C16H21BrN2O4S/c1-10(11-3-4-11)19-9-12-7-13(17)8-14(15(12)16(19)20)18-24(21,22)6-5-23-2/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyVYLFQUNRKXONTR-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.59
Rot. Bonds7

About N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide

N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide (PubChem CID 175498839) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide
PubChem CID175498839
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC NameN-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cc(Br)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C16H21BrN2O4S/c1-10(11-3-4-11)19-9-12-7-13(17)8-14(15(12)16(19)20)18-24(21,22)6-5-23-2/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyVYLFQUNRKXONTR-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide (CID 175498839) is N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cc(Br)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide?
The InChIKey is VYLFQUNRKXONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-10(11-3-4-11)19-9-12-7-13(17)8-14(15(12)16(19)20)18-24(21,22)6-5-23-2/h7-8,10-11,18H,3-6,9H2,1-2H3.
What are the key properties of N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide?
N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide has a molecular weight of 417.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-(1-cyclopropylethyl)-3-oxo-1H-isoindol-4-yl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 175498839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).