3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide

C20H25N5O2S — CID 91922971

IUPAC3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C20H25N5O2S/c1-24(2)12-17-13-25(14-18-7-3-4-9-22-18)15-20(17)23-28(26,27)19-8-5-6-16(10-19)11-21/h3-10,17,20,23H,12-15H2,1-2H3/t17-,20-/m1/s1
InChIKeyCDNDQGGQNYBABF-YLJYHZDGSA-N
MW399.52 g/mol
LogP1.29
Rot. Bonds7

About 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide

3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 91922971) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID91922971
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C20H25N5O2S/c1-24(2)12-17-13-25(14-18-7-3-4-9-22-18)15-20(17)23-28(26,27)19-8-5-6-16(10-19)11-21/h3-10,17,20,23H,12-15H2,1-2H3/t17-,20-/m1/s1
InChIKeyCDNDQGGQNYBABF-YLJYHZDGSA-N
XLogP1.29
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide (CID 91922971) is 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide is CN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is CDNDQGGQNYBABF-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-24(2)12-17-13-25(14-18-7-3-4-9-22-18)15-20(17)23-28(26,27)19-8-5-6-16(10-19)11-21/h3-10,17,20,23H,12-15H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide?
3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 91922971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).