hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid

C23H30N2O6S — CID 70151389

IUPAChydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid
SMILESCCCCCCC#CC(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1.NO
InChIInChI=1S/C23H27NO5S.H3NO/c1-3-4-5-6-7-8-15-23(22(25)26,17-19-10-9-16-24-18-19)30(27,28)21-13-11-20(29-2)12-14-21;1-2/h9-14,16,18H,3-7,17H2,1-2H3,(H,25,26);2H,1H2
InChIKeyHUCPKLSJVDITKO-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.24
Rot. Bonds10

About hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid

hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid (PubChem CID 70151389) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid.

Molecular Properties

Compound Namehydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid
PubChem CID70151389
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Namehydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid
SMILESCCCCCCC#CC(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1.NO
InChIInChI=1S/C23H27NO5S.H3NO/c1-3-4-5-6-7-8-15-23(22(25)26,17-19-10-9-16-24-18-19)30(27,28)21-13-11-20(29-2)12-14-21;1-2/h9-14,16,18H,3-7,17H2,1-2H3,(H,25,26);2H,1H2
InChIKeyHUCPKLSJVDITKO-UHFFFAOYSA-N
XLogP3.24
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid?
The IUPAC name of hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid (CID 70151389) is hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid.
What is the SMILES notation for hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid?
The canonical SMILES for hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid is CCCCCCC#CC(Cc1cccnc1)(C(=O)O)S(=O)(=O)c1ccc(OC)cc1.NO.
What is the InChIKey of hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid?
The InChIKey is HUCPKLSJVDITKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S.H3NO/c1-3-4-5-6-7-8-15-23(22(25)26,17-19-10-9-16-24-18-19)30(27,28)21-13-11-20(29-2)12-14-21;1-2/h9-14,16,18H,3-7,17H2,1-2H3,(H,25,26);2H,1H2.
What are the key properties of hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid?
hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid has a molecular weight of 462.57 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;2-(4-methoxyphenyl)sulfonyl-2-(pyridin-3-ylmethyl)dec-3-ynoic acid is sourced from PubChem (CID 70151389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).