4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C24H29N3O5S — CID 87953283

IUPAC4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(COc2ccccc2)CN1
InChIInChI=1S/C17H21N3O2.C7H8O3S/c18-10-14-5-4-8-20(14)17(21)16-9-13(11-19-16)12-22-15-6-2-1-3-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-14,16,19H,4-5,8-9,11-12H2;2-5H,1H3,(H,8,9,10)/t13?,14-,16-;/m0./s1
InChIKeyZHVAIBJJHIEOMO-PCHRGXQCSA-N
MW471.58 g/mol
LogP2.80
Rot. Bonds5

About 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 87953283) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID87953283
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(COc2ccccc2)CN1
InChIInChI=1S/C17H21N3O2.C7H8O3S/c18-10-14-5-4-8-20(14)17(21)16-9-13(11-19-16)12-22-15-6-2-1-3-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-14,16,19H,4-5,8-9,11-12H2;2-5H,1H3,(H,8,9,10)/t13?,14-,16-;/m0./s1
InChIKeyZHVAIBJJHIEOMO-PCHRGXQCSA-N
XLogP2.80
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953793
(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953836
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid
CID 87953521
(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87954190
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
CID 87953368
(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953681
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
CID 87953744
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426
(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11278425
(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953233
(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953851
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 87953283) is 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(COc2ccccc2)CN1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZHVAIBJJHIEOMO-PCHRGXQCSA-N. The full InChI is InChI=1S/C17H21N3O2.C7H8O3S/c18-10-14-5-4-8-20(14)17(21)16-9-13(11-19-16)12-22-15-6-2-1-3-7-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,13-14,16,19H,4-5,8-9,11-12H2;2-5H,1H3,(H,8,9,10)/t13?,14-,16-;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 471.58 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87953283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).