N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide

C14H19N3O4S — CID 53318818

IUPACN-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1
InChIInChI=1S/C14H19N3O4S/c1-10-6-11(8-17(10)9-15)16-22(18,19)14-7-12(20-2)4-5-13(14)21-3/h4-5,7,10-11,16H,6,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyOBODFDBEYMKZMM-WDEREUQCSA-N
MW325.39 g/mol
LogP0.93
Rot. Bonds5

About N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide

N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 53318818) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
PubChem CID53318818
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1
InChIInChI=1S/C14H19N3O4S/c1-10-6-11(8-17(10)9-15)16-22(18,19)14-7-12(20-2)4-5-13(14)21-3/h4-5,7,10-11,16H,6,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyOBODFDBEYMKZMM-WDEREUQCSA-N
XLogP0.93
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide (CID 53318818) is N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1.
What is the InChIKey of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is OBODFDBEYMKZMM-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-10-6-11(8-17(10)9-15)16-22(18,19)14-7-12(20-2)4-5-13(14)21-3/h4-5,7,10-11,16H,6,8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide?
N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 325.39 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-cyano-5-methylpyrrolidin-3-yl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 53318818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).