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

C22H27N3O6S2 — CID 73355916

IUPAC(2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](NS(C)(=O)=O)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N3O6S2/c1-16-8-10-20(11-9-16)33(30,31)25-14-18(24-32(2,28)29)13-21(25)22(27)23-19(15-26)12-17-6-4-3-5-7-17/h3-11,15,18-19,21,24H,12-14H2,1-2H3,(H,23,27)/t18-,19+,21+/m1/s1
InChIKeyVWACLZBKUBEJDV-DYXWJJEUSA-N
MW493.61 g/mol
LogP0.60
Rot. Bonds9

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

(2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73355916) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID73355916
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name(2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](NS(C)(=O)=O)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N3O6S2/c1-16-8-10-20(11-9-16)33(30,31)25-14-18(24-32(2,28)29)13-21(25)22(27)23-19(15-26)12-17-6-4-3-5-7-17/h3-11,15,18-19,21,24H,12-14H2,1-2H3,(H,23,27)/t18-,19+,21+/m1/s1
InChIKeyVWACLZBKUBEJDV-DYXWJJEUSA-N
XLogP0.60
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 73355916) is (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](NS(C)(=O)=O)C[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VWACLZBKUBEJDV-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-16-8-10-20(11-9-16)33(30,31)25-14-18(24-32(2,28)29)13-21(25)22(27)23-19(15-26)12-17-6-4-3-5-7-17/h3-11,15,18-19,21,24H,12-14H2,1-2H3,(H,23,27)/t18-,19+,21+/m1/s1.
What are the key properties of (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73355916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).