(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol

C23H28N4O3S — CID 26331650

IUPAC(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol
SMILESCc1cc(C)n(-c2cccc(CN(C)[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3O)c2)n1
InChIInChI=1S/C23H28N4O3S/c1-17-12-18(2)27(24-17)20-9-7-8-19(13-20)14-25(3)22-15-26(16-23(22)28)31(29,30)21-10-5-4-6-11-21/h4-13,22-23,28H,14-16H2,1-3H3/t22-,23-/m0/s1
InChIKeyOWYVVJIGDGAICV-GOTSBHOMSA-N
MW440.57 g/mol
LogP2.35
Rot. Bonds6

About (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol

(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol (PubChem CID 26331650) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol
PubChem CID26331650
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol
SMILESCc1cc(C)n(-c2cccc(CN(C)[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3O)c2)n1
InChIInChI=1S/C23H28N4O3S/c1-17-12-18(2)27(24-17)20-9-7-8-19(13-20)14-25(3)22-15-26(16-23(22)28)31(29,30)21-10-5-4-6-11-21/h4-13,22-23,28H,14-16H2,1-3H3/t22-,23-/m0/s1
InChIKeyOWYVVJIGDGAICV-GOTSBHOMSA-N
XLogP2.35
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol 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 (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol (CID 26331650) is (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol is Cc1cc(C)n(-c2cccc(CN(C)[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3O)c2)n1.
What is the InChIKey of (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol?
The InChIKey is OWYVVJIGDGAICV-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-17-12-18(2)27(24-17)20-9-7-8-19(13-20)14-25(3)22-15-26(16-23(22)28)31(29,30)21-10-5-4-6-11-21/h4-13,22-23,28H,14-16H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol?
(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol has a molecular weight of 440.57 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol is sourced from PubChem (CID 26331650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).