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

C23H32N4O6S — CID 87953793

IUPAC4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2CCOCC2)CN1
InChIInChI=1S/C16H24N4O3.C7H8O3S/c17-10-13-2-1-3-20(13)16(22)14-8-12(11-18-14)9-15(21)19-4-6-23-7-5-19;1-6-2-4-7(5-3-6)11(8,9)10/h12-14,18H,1-9,11H2;2-5H,1H3,(H,8,9,10)/t12-,13+,14+;/m1./s1
InChIKeyHIOIYCFIHRCXMP-UDYGKFQRSA-N
MW492.60 g/mol
LogP0.97
Rot. Bonds4

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

4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 87953793) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID87953793
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Name4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2CCOCC2)CN1
InChIInChI=1S/C16H24N4O3.C7H8O3S/c17-10-13-2-1-3-20(13)16(22)14-8-12(11-18-14)9-15(21)19-4-6-23-7-5-19;1-6-2-4-7(5-3-6)11(8,9)10/h12-14,18H,1-9,11H2;2-5H,1H3,(H,8,9,10)/t12-,13+,14+;/m1./s1
InChIKeyHIOIYCFIHRCXMP-UDYGKFQRSA-N
XLogP0.97
TPSA140.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 87953793) is 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](CC(=O)N2CCOCC2)CN1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is HIOIYCFIHRCXMP-UDYGKFQRSA-N. The full InChI is InChI=1S/C16H24N4O3.C7H8O3S/c17-10-13-2-1-3-20(13)16(22)14-8-12(11-18-14)9-15(21)19-4-6-23-7-5-19;1-6-2-4-7(5-3-6)11(8,9)10/h12-14,18H,1-9,11H2;2-5H,1H3,(H,8,9,10)/t12-,13+,14+;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 492.60 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(2S)-1-[(2S,4R)-4-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87953793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).