(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide

C19H25N3O6S — CID 119039462

IUPAC(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C19H25N3O6S/c1-20-17(23)16-5-2-10-22(16)19(25)18(24)21-13-6-8-15(9-7-13)29(26,27)12-14-4-3-11-28-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,20,23)(H,21,24)/t14?,16-/m0/s1
InChIKeyFSAKKPBHNPPDQM-WMCAAGNKSA-N
MW423.49 g/mol
LogP0.31
Rot. Bonds5

About (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 119039462) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide
PubChem CID119039462
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C19H25N3O6S/c1-20-17(23)16-5-2-10-22(16)19(25)18(24)21-13-6-8-15(9-7-13)29(26,27)12-14-4-3-11-28-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,20,23)(H,21,24)/t14?,16-/m0/s1
InChIKeyFSAKKPBHNPPDQM-WMCAAGNKSA-N
XLogP0.31
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-N-[4-[[(2R)-oxolan-2-yl]methylsulfonyl]phenyl]butanamide
CID 95175449
2,2-difluoro-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetamide
CID 146090869
(2S)-2-N-methyl-1-N-[4-[[[(2S)-oxan-2-yl]methyl-propan-2-ylamino]methyl]phenyl]pyrrolidine-1,2-dicarboxamide
CID 97257320
3-[[4-(oxolan-2-ylmethylsulfonyl)phenyl]carbamoylamino]propanoic acid
CID 122079855
methyl (2S)-2-[(4-ethylsulfonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 95322819
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
(2R)-1-[2-(4-methylanilino)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 78922047
N-(4-chlorophenyl)-1-[2-(oxan-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 110625911
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229
2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
N-[4-[2-(oxolan-2-yl)ethylsulfonyl]phenyl]benzamide
CID 163920105

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide (CID 119039462) is (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FSAKKPBHNPPDQM-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H25N3O6S/c1-20-17(23)16-5-2-10-22(16)19(25)18(24)21-13-6-8-15(9-7-13)29(26,27)12-14-4-3-11-28-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,20,23)(H,21,24)/t14?,16-/m0/s1.
What are the key properties of (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[2-oxo-2-[4-(oxolan-2-ylmethylsulfonyl)anilino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119039462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).