N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

C17H26N2O5S — CID 15132634

IUPACN-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCOC(OC)[C@@H]1CCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26N2O5S/c1-13-7-9-14(10-8-13)25(21,22)18(2)12-16(20)19-11-5-6-15(19)17(23-3)24-4/h7-10,15,17H,5-6,11-12H2,1-4H3/t15-/m0/s1
InChIKeyXVNSAFINGLJEAI-HNNXBMFYSA-N
MW370.47 g/mol
LogP1.23
Rot. Bonds7

About N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 15132634) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID15132634
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC NameN-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
SMILESCOC(OC)[C@@H]1CCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26N2O5S/c1-13-7-9-14(10-8-13)25(21,22)18(2)12-16(20)19-11-5-6-15(19)17(23-3)24-4/h7-10,15,17H,5-6,11-12H2,1-4H3/t15-/m0/s1
InChIKeyXVNSAFINGLJEAI-HNNXBMFYSA-N
XLogP1.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide (CID 15132634) is N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is COC(OC)[C@@H]1CCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is XVNSAFINGLJEAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-13-7-9-14(10-8-13)25(21,22)18(2)12-16(20)19-11-5-6-15(19)17(23-3)24-4/h7-10,15,17H,5-6,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 370.47 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(dimethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 15132634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).