N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide

C16H22FN3O3S — CID 133118449

IUPACN-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(=O)N1C[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C16H22FN3O3S/c1-11-7-13(17)3-4-15(11)24(22,23)18-8-16(21)20-9-12-5-6-19(2)14(12)10-20/h3-4,7,12,14,18H,5-6,8-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyNGZPNGVYZFZYRI-OCCSQVGLSA-N
MW355.44 g/mol
LogP0.57
Rot. Bonds4

About N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 133118449) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID133118449
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC NameN-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(=O)N1C[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C16H22FN3O3S/c1-11-7-13(17)3-4-15(11)24(22,23)18-8-16(21)20-9-12-5-6-19(2)14(12)10-20/h3-4,7,12,14,18H,5-6,8-10H2,1-2H3/t12-,14+/m1/s1
InChIKeyNGZPNGVYZFZYRI-OCCSQVGLSA-N
XLogP0.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 124848961
(3S)-3-ethyl-1-[2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetyl]piperidine-3-carboxamide
CID 125179762
2,4-dimethyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995675
N-[(4-chlorocyclohexyl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106136234
2,4-difluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 60895838
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 112994308
4-methoxy-2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712501
2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133264844
N-[2-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 90589626
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
N-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 51027081
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 133118449) is N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1C[C@H]2CCN(C)[C@H]2C1.
What is the InChIKey of N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is NGZPNGVYZFZYRI-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c1-11-7-13(17)3-4-15(11)24(22,23)18-8-16(21)20-9-12-5-6-19(2)14(12)10-20/h3-4,7,12,14,18H,5-6,8-10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 355.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 133118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).