N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide

C16H23N3O3S — CID 70708027

IUPACN-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cc1
InChIInChI=1S/C16H23N3O3S/c1-3-23(21,22)17-14-6-4-12(5-7-14)16(20)19-10-13-8-9-18(2)15(13)11-19/h4-7,13,15,17H,3,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyKMCCHOMMLPLYHO-DZGCQCFKSA-N
MW337.45 g/mol
LogP1.22
Rot. Bonds4

About N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide

N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide (PubChem CID 70708027) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide
PubChem CID70708027
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cc1
InChIInChI=1S/C16H23N3O3S/c1-3-23(21,22)17-14-6-4-12(5-7-14)16(20)19-10-13-8-9-18(2)15(13)11-19/h4-7,13,15,17H,3,8-11H2,1-2H3/t13-,15+/m0/s1
InChIKeyKMCCHOMMLPLYHO-DZGCQCFKSA-N
XLogP1.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(piperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 2995976
N-[4-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidine-1-carbonyl]phenyl]ethanesulfonamide
CID 91784135
N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
CID 133260607
N-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]ethanesulfonamide
CID 70728076
N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 154891022
N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 119539774
3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 77090776
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone
CID 131688736
N-[4-(morpholine-4-carbonyl)phenyl]propane-1-sulfonamide
CID 87027248
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
N-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 115966226
N-[4-[(5S)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]phenyl]ethanesulfonamide
CID 97124077

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide (CID 70708027) is N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cc1.
What is the InChIKey of N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide?
The InChIKey is KMCCHOMMLPLYHO-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-23(21,22)17-14-6-4-12(5-7-14)16(20)19-10-13-8-9-18(2)15(13)11-19/h4-7,13,15,17H,3,8-11H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide?
N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 70708027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).