N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide

C8H17N3O2S — CID 59888711

IUPACN-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1NCC2CNC[C@H]21
InChIInChI=1S/C8H17N3O2S/c1-14(12,13)11-5-8-7-4-9-2-6(7)3-10-8/h6-11H,2-5H2,1H3/t6?,7-,8-/m1/s1
InChIKeyBFQJVPJFQQBDSE-SPDVFEMOSA-N
MW219.31 g/mol
LogP-1.66
Rot. Bonds3

About N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide

N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide (PubChem CID 59888711) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide
PubChem CID59888711
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC NameN-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1NCC2CNC[C@H]21
InChIInChI=1S/C8H17N3O2S/c1-14(12,13)11-5-8-7-4-9-2-6(7)3-10-8/h6-11H,2-5H2,1H3/t6?,7-,8-/m1/s1
InChIKeyBFQJVPJFQQBDSE-SPDVFEMOSA-N
XLogP-1.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide (CID 59888711) is N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1NCC2CNC[C@H]21.
What is the InChIKey of N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide?
The InChIKey is BFQJVPJFQQBDSE-SPDVFEMOSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-14(12,13)11-5-8-7-4-9-2-6(7)3-10-8/h6-11H,2-5H2,1H3/t6?,7-,8-/m1/s1.
What are the key properties of N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide?
N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide has a molecular weight of 219.31 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4S)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 59888711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).