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

C21H24N2O4S — CID 10408700

IUPAC(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-16-9-11-19(12-10-16)28(26,27)23-13-5-8-20(23)21(25)22-18(15-24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18,20H,5,8,13-14H2,1H3,(H,22,25)/t18-,20+/m0/s1
InChIKeyHNSWQKJBIUPCNT-AZUAARDMSA-N
MW400.50 g/mol
LogP2.07
Rot. Bonds7

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

(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10408700) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10408700
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-16-9-11-19(12-10-16)28(26,27)23-13-5-8-20(23)21(25)22-18(15-24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18,20H,5,8,13-14H2,1H3,(H,22,25)/t18-,20+/m0/s1
InChIKeyHNSWQKJBIUPCNT-AZUAARDMSA-N
XLogP2.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 10408700) is (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1.
What is the InChIKey of (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HNSWQKJBIUPCNT-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16-9-11-19(12-10-16)28(26,27)23-13-5-8-20(23)21(25)22-18(15-24)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18,20H,5,8,13-14H2,1H3,(H,22,25)/t18-,20+/m0/s1.
What are the key properties of (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).