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

C21H25N3O2S — CID 11696657

IUPACN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15(2)27(25,26)23-21-14-24(3)13-20(21)19-10-8-18(9-11-19)17-6-4-16(12-22)5-7-17/h4-11,15,20-21,23H,13-14H2,1-3H3/t20-,21+/m1/s1
InChIKeyREGUERJRSDGZIQ-RTWAWAEBSA-N
MW383.52 g/mol
LogP2.95
Rot. Bonds5

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

N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11696657) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11696657
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15(2)27(25,26)23-21-14-24(3)13-20(21)19-10-8-18(9-11-19)17-6-4-16(12-22)5-7-17/h4-11,15,20-21,23H,13-14H2,1-3H3/t20-,21+/m1/s1
InChIKeyREGUERJRSDGZIQ-RTWAWAEBSA-N
XLogP2.95
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.95
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-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11696657) is N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is REGUERJRSDGZIQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15(2)27(25,26)23-21-14-24(3)13-20(21)19-10-8-18(9-11-19)17-6-4-16(12-22)5-7-17/h4-11,15,20-21,23H,13-14H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-(4-cyanophenyl)phenyl]-1-methylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 383.52 g/mol, XLogP of 2.95, 5 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-methylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11696657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).