N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide

C22H27N3O2S — CID 11689802

IUPACN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C22H27N3O2S/c1-4-25-14-21(22(15-25)24-28(26,27)16(2)3)20-11-9-19(10-12-20)18-7-5-17(13-23)6-8-18/h5-12,16,21-22,24H,4,14-15H2,1-3H3/t21-,22+/m1/s1
InChIKeyOXFGNMCLRIFXSJ-YADHBBJMSA-N
MW397.54 g/mol
LogP3.34
Rot. Bonds6

About N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11689802) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11689802
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C22H27N3O2S/c1-4-25-14-21(22(15-25)24-28(26,27)16(2)3)20-11-9-19(10-12-20)18-7-5-17(13-23)6-8-18/h5-12,16,21-22,24H,4,14-15H2,1-3H3/t21-,22+/m1/s1
InChIKeyOXFGNMCLRIFXSJ-YADHBBJMSA-N
XLogP3.34
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11689802) is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide is CCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is OXFGNMCLRIFXSJ-YADHBBJMSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-25-14-21(22(15-25)24-28(26,27)16(2)3)20-11-9-19(10-12-20)18-7-5-17(13-23)6-8-18/h5-12,16,21-22,24H,4,14-15H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 397.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-ethylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11689802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).