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

C14H17BrN2O3S — CID 155383824

IUPACN-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide
SMILESC[C@@H](C1CC1)N1Cc2cc(Br)cc(NS(C)(=O)=O)c2C1=O
InChIInChI=1S/C14H17BrN2O3S/c1-8(9-3-4-9)17-7-10-5-11(15)6-12(13(10)14(17)18)16-21(2,19)20/h5-6,8-9,16H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyLBHYOCRXVHYISZ-QMMMGPOBSA-N
MW373.27 g/mol
LogP2.57
Rot. Bonds4

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

N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide (PubChem CID 155383824) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide
PubChem CID155383824
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC NameN-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide
SMILESC[C@@H](C1CC1)N1Cc2cc(Br)cc(NS(C)(=O)=O)c2C1=O
InChIInChI=1S/C14H17BrN2O3S/c1-8(9-3-4-9)17-7-10-5-11(15)6-12(13(10)14(17)18)16-21(2,19)20/h5-6,8-9,16H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyLBHYOCRXVHYISZ-QMMMGPOBSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
The IUPAC name of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide (CID 155383824) is N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide is C[C@@H](C1CC1)N1Cc2cc(Br)cc(NS(C)(=O)=O)c2C1=O.
What is the InChIKey of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
The InChIKey is LBHYOCRXVHYISZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-8(9-3-4-9)17-7-10-5-11(15)6-12(13(10)14(17)18)16-21(2,19)20/h5-6,8-9,16H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide?
N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide has a molecular weight of 373.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 155383824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).