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

C15H19BrN2O3S — CID 155384103

IUPACN-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide
SMILESC[C@@H](C1CC1)N1Cc2cc(Br)cc(N(C)S(C)(=O)=O)c2C1=O
InChIInChI=1S/C15H19BrN2O3S/c1-9(10-4-5-10)18-8-11-6-12(16)7-13(14(11)15(18)19)17(2)22(3,20)21/h6-7,9-10H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyVRTGTMHUAXRGCY-VIFPVBQESA-N
MW387.30 g/mol
LogP2.60
Rot. Bonds4

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

N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide (PubChem CID 155384103) has the molecular formula C15H19BrN2O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide
PubChem CID155384103
Molecular FormulaC15H19BrN2O3S
Molecular Weight387.30 g/mol
Exact Mass386.03
IUPAC NameN-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide
SMILESC[C@@H](C1CC1)N1Cc2cc(Br)cc(N(C)S(C)(=O)=O)c2C1=O
InChIInChI=1S/C15H19BrN2O3S/c1-9(10-4-5-10)18-8-11-6-12(16)7-13(14(11)15(18)19)17(2)22(3,20)21/h6-7,9-10H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyVRTGTMHUAXRGCY-VIFPVBQESA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
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]-N-methylmethanesulfonamide?
The IUPAC name of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide (CID 155384103) is N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide is C[C@@H](C1CC1)N1Cc2cc(Br)cc(N(C)S(C)(=O)=O)c2C1=O.
What is the InChIKey of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide?
The InChIKey is VRTGTMHUAXRGCY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19BrN2O3S/c1-9(10-4-5-10)18-8-11-6-12(16)7-13(14(11)15(18)19)17(2)22(3,20)21/h6-7,9-10H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide?
N-[6-bromo-2-[(1S)-1-cyclopropylethyl]-3-oxo-1H-isoindol-4-yl]-N-methylmethanesulfonamide has a molecular weight of 387.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 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]-N-methylmethanesulfonamide is sourced from PubChem (CID 155384103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).