N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide

C15H27N5O3S — CID 129005606

IUPACN-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C15H27N5O3S/c1-6-24(22,23)17-8-7-16-12-9-13(21)19(4)15(12)14-10(2)18-20(5)11(14)3/h12,15-17H,6-9H2,1-5H3/t12-,15-/m1/s1
InChIKeyUGOUQMKTRMMOIV-IUODEOHRSA-N
MW357.48 g/mol
LogP-0.16
Rot. Bonds7

About N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide

N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide (PubChem CID 129005606) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide
PubChem CID129005606
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC NameN-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C
InChIInChI=1S/C15H27N5O3S/c1-6-24(22,23)17-8-7-16-12-9-13(21)19(4)15(12)14-10(2)18-20(5)11(14)3/h12,15-17H,6-9H2,1-5H3/t12-,15-/m1/s1
InChIKeyUGOUQMKTRMMOIV-IUODEOHRSA-N
XLogP-0.16
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide (CID 129005606) is N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCN[C@@H]1CC(=O)N(C)[C@H]1c1c(C)nn(C)c1C.
What is the InChIKey of N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide?
The InChIKey is UGOUQMKTRMMOIV-IUODEOHRSA-N. The full InChI is InChI=1S/C15H27N5O3S/c1-6-24(22,23)17-8-7-16-12-9-13(21)19(4)15(12)14-10(2)18-20(5)11(14)3/h12,15-17H,6-9H2,1-5H3/t12-,15-/m1/s1.
What are the key properties of N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide?
N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide has a molecular weight of 357.48 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3R)-1-methyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-3-yl]amino]ethyl]ethanesulfonamide is sourced from PubChem (CID 129005606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).