(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide

C11H13BrN2O3S — CID 164634648

IUPAC(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide
SMILESC[C@@H](C(=O)N1Cc2ccc(Br)cc2C1)S(N)(=O)=O
InChIInChI=1S/C11H13BrN2O3S/c1-7(18(13,16)17)11(15)14-5-8-2-3-10(12)4-9(8)6-14/h2-4,7H,5-6H2,1H3,(H2,13,16,17)/t7-/m0/s1
InChIKeyLXFHUPOORNLXJP-ZETCQYMHSA-N
MW333.21 g/mol
LogP0.97
Rot. Bonds2

About (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide

(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide (PubChem CID 164634648) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide
PubChem CID164634648
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide
SMILESC[C@@H](C(=O)N1Cc2ccc(Br)cc2C1)S(N)(=O)=O
InChIInChI=1S/C11H13BrN2O3S/c1-7(18(13,16)17)11(15)14-5-8-2-3-10(12)4-9(8)6-14/h2-4,7H,5-6H2,1H3,(H2,13,16,17)/t7-/m0/s1
InChIKeyLXFHUPOORNLXJP-ZETCQYMHSA-N
XLogP0.97
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide?
The IUPAC name of (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide (CID 164634648) is (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide.
What is the SMILES notation for (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide?
The canonical SMILES for (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide is C[C@@H](C(=O)N1Cc2ccc(Br)cc2C1)S(N)(=O)=O.
What is the InChIKey of (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide?
The InChIKey is LXFHUPOORNLXJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-7(18(13,16)17)11(15)14-5-8-2-3-10(12)4-9(8)6-14/h2-4,7H,5-6H2,1H3,(H2,13,16,17)/t7-/m0/s1.
What are the key properties of (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide?
(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide has a molecular weight of 333.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide is sourced from PubChem (CID 164634648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).