(2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C22H23N3O4S — CID 73352839

IUPAC(2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C#N)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-16-7-9-20(10-8-16)30(28,29)25-14-18(13-23)12-21(25)22(27)24-19(15-26)11-17-5-3-2-4-6-17/h2-10,15,18-19,21H,11-12,14H2,1H3,(H,24,27)/t18-,19-,21-/m0/s1
InChIKeyXVWXCCZGFARKAQ-ZJOUEHCJSA-N
MW425.51 g/mol
LogP1.82
Rot. Bonds7

About (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73352839) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID73352839
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C#N)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-16-7-9-20(10-8-16)30(28,29)25-14-18(13-23)12-21(25)22(27)24-19(15-26)11-17-5-3-2-4-6-17/h2-10,15,18-19,21H,11-12,14H2,1H3,(H,24,27)/t18-,19-,21-/m0/s1
InChIKeyXVWXCCZGFARKAQ-ZJOUEHCJSA-N
XLogP1.82
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 73352839) is (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C#N)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XVWXCCZGFARKAQ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-16-7-9-20(10-8-16)30(28,29)25-14-18(13-23)12-21(25)22(27)24-19(15-26)11-17-5-3-2-4-6-17/h2-10,15,18-19,21H,11-12,14H2,1H3,(H,24,27)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyano-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73352839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).