2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid

C23H27NO5S — CID 150524208

IUPAC2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid
SMILESCCCCCC#CC(C)C(C(=O)O)(c1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5S/c1-4-5-6-7-8-10-18(2)23(22(25)26,19-11-9-16-24-17-19)30(27,28)21-14-12-20(29-3)13-15-21/h9,11-18H,4-7H2,1-3H3,(H,25,26)
InChIKeyICLUZDCELDJXFS-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.06
Rot. Bonds9

About 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid

2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid (PubChem CID 150524208) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid
PubChem CID150524208
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid
SMILESCCCCCC#CC(C)C(C(=O)O)(c1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5S/c1-4-5-6-7-8-10-18(2)23(22(25)26,19-11-9-16-24-17-19)30(27,28)21-14-12-20(29-3)13-15-21/h9,11-18H,4-7H2,1-3H3,(H,25,26)
InChIKeyICLUZDCELDJXFS-UHFFFAOYSA-N
XLogP4.06
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid
CID 70151389
2-(4-fluorophenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid;hydrate
CID 70152356
3-ethyl-2-(4-methoxyphenyl)sulfonyl-5-methyl-2-(pyridin-3-ylmethyl)hex-4-enoic acid
CID 160955841
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9156583
4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
CID 122206072
(2R)-2-phenyl-2-[[(1S)-1-pyridin-3-yloct-2-ynyl]amino]ethanol
CID 10567884
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9156623
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
CID 53387488
2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114994633
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid (CID 150524208) is 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid is CCCCCC#CC(C)C(C(=O)O)(c1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid?
The InChIKey is ICLUZDCELDJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-4-5-6-7-8-10-18(2)23(22(25)26,19-11-9-16-24-17-19)30(27,28)21-14-12-20(29-3)13-15-21/h9,11-18H,4-7H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid?
2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid has a molecular weight of 429.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-3-methyl-2-pyridin-3-yldec-4-ynoic acid is sourced from PubChem (CID 150524208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).