4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile

C24H33N3O6S — CID 159779812

IUPAC4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCC1C(=O)[C@@H]1C[C@H](CC(=O)N2CCOCC2)CN1
InChIInChI=1S/C17H25N3O3.C7H8O3S/c18-10-13-2-1-3-14(13)17(22)15-8-12(11-19-15)9-16(21)20-4-6-23-7-5-20;1-6-2-4-7(5-3-6)11(8,9)10/h12-15,19H,1-9,11H2;2-5H,1H3,(H,8,9,10)/t12-,13+,14?,15+;/m1./s1
InChIKeyPCNLKOWHAMGFQR-UKAIBOQHSA-N
MW491.61 g/mol
LogP1.96
Rot. Bonds5

About 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile

4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 159779812) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile
PubChem CID159779812
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCC1C(=O)[C@@H]1C[C@H](CC(=O)N2CCOCC2)CN1
InChIInChI=1S/C17H25N3O3.C7H8O3S/c18-10-13-2-1-3-14(13)17(22)15-8-12(11-19-15)9-16(21)20-4-6-23-7-5-20;1-6-2-4-7(5-3-6)11(8,9)10/h12-15,19H,1-9,11H2;2-5H,1H3,(H,8,9,10)/t12-,13+,14?,15+;/m1./s1
InChIKeyPCNLKOWHAMGFQR-UKAIBOQHSA-N
XLogP1.96
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953283
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 175649098
(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87954190
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913
[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-(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
[1-[[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-yl]amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
CID 90826325
4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 87577597
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
CID 11757882
CID 11757882

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile (CID 159779812) is 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCC1C(=O)[C@@H]1C[C@H](CC(=O)N2CCOCC2)CN1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is PCNLKOWHAMGFQR-UKAIBOQHSA-N. The full InChI is InChI=1S/C17H25N3O3.C7H8O3S/c18-10-13-2-1-3-14(13)17(22)15-8-12(11-19-15)9-16(21)20-4-6-23-7-5-20;1-6-2-4-7(5-3-6)11(8,9)10/h12-15,19H,1-9,11H2;2-5H,1H3,(H,8,9,10)/t12-,13+,14?,15+;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile?
4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 491.61 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(1R)-2-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 159779812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).