4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

C21H28N2O4S — CID 90115419

IUPAC4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H20N2O.C7H8O3S/c1-11(12-7-4-3-5-8-12)15-14(17)13-9-6-10-16(13)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,15,17);2-5H,1H3,(H,8,9,10)/t11-,13-;/m0./s1
InChIKeyLCDOFWKCYIDOBH-JZKFLRDJSA-N
MW404.53 g/mol
LogP3.20
Rot. Bonds4

About 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 90115419) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID90115419
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H20N2O.C7H8O3S/c1-11(12-7-4-3-5-8-12)15-14(17)13-9-6-10-16(13)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,15,17);2-5H,1H3,(H,8,9,10)/t11-,13-;/m0./s1
InChIKeyLCDOFWKCYIDOBH-JZKFLRDJSA-N
XLogP3.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
(2S)-1-methyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-2-carboxamide
CID 90114971
phenyl (2R)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126004394
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
(2R)-N-[(1R)-1-(4-phenylphenyl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 98598919
1-(2,5-dimethylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-3-carboxamide
CID 133254929
2,2-diphenylacetic acid;4-methylbenzenesulfonic acid
CID 174514296
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
1-methyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 110856789

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 90115419) is 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is LCDOFWKCYIDOBH-JZKFLRDJSA-N. The full InChI is InChI=1S/C14H20N2O.C7H8O3S/c1-11(12-7-4-3-5-8-12)15-14(17)13-9-6-10-16(13)2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,15,17);2-5H,1H3,(H,8,9,10)/t11-,13-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2S)-1-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90115419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).