4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide

C13H20N2O4S — CID 172751245

IUPAC4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C7H8O3S.C6H12N2O/c1-6-2-4-7(5-3-6)11(8,9)10;7-6(9)5-2-1-3-8-4-5/h2-5H,1H3,(H,8,9,10);5,8H,1-4H2,(H2,7,9)/t;5-/m.1/s1
InChIKeyKKCJTBNXRRYLKU-QDXATWJZSA-N
MW300.38 g/mol
LogP0.71
Rot. Bonds2

About 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide

4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide (PubChem CID 172751245) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide
PubChem CID172751245
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=O)[C@@H]1CCCNC1
InChIInChI=1S/C7H8O3S.C6H12N2O/c1-6-2-4-7(5-3-6)11(8,9)10;7-6(9)5-2-1-3-8-4-5/h2-5H,1H3,(H,8,9,10);5,8H,1-4H2,(H2,7,9)/t;5-/m.1/s1
InChIKeyKKCJTBNXRRYLKU-QDXATWJZSA-N
XLogP0.71
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;(3R)-piperidine-3-carboxamide;1,2,3,4-tetrahydropyridine-5-carboxamide;1,4-xylene
CID 161481816
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
ethene;piperidine-3-carboxamide
CID 91354072
4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 87577597
1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
CID 171329340
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
2-[(4-methylphenyl)sulfonyl-piperidin-3-ylamino]acetamide
CID 60800520
4-methylbenzenesulfonic acid
CID 157221593
2-(4-methylphenyl)-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 119314469
methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene
CID 159842867
1-(4-methylphenyl)sulfonyl-N-piperidin-3-ylpiperidine-4-carboxamide
CID 119426293

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide?
The IUPAC name of 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide (CID 172751245) is 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)O)cc1.NC(=O)[C@@H]1CCCNC1.
What is the InChIKey of 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide?
The InChIKey is KKCJTBNXRRYLKU-QDXATWJZSA-N. The full InChI is InChI=1S/C7H8O3S.C6H12N2O/c1-6-2-4-7(5-3-6)11(8,9)10;7-6(9)5-2-1-3-8-4-5/h2-5H,1H3,(H,8,9,10);5,8H,1-4H2,(H2,7,9)/t;5-/m.1/s1.
What are the key properties of 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide?
4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide is sourced from PubChem (CID 172751245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).