2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid

C12H16N2O6S2 — CID 141032630

IUPAC2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid
SMILESCS(=O)(=O)NCC(COc1ccc(C#N)cc1)CS(=O)(=O)O
InChIInChI=1S/C12H16N2O6S2/c1-21(15,16)14-7-11(9-22(17,18)19)8-20-12-4-2-10(6-13)3-5-12/h2-5,11,14H,7-9H2,1H3,(H,17,18,19)
InChIKeyJRPCGFOUJRRZJU-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.01
Rot. Bonds8

About 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid

2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid (PubChem CID 141032630) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid
PubChem CID141032630
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid
SMILESCS(=O)(=O)NCC(COc1ccc(C#N)cc1)CS(=O)(=O)O
InChIInChI=1S/C12H16N2O6S2/c1-21(15,16)14-7-11(9-22(17,18)19)8-20-12-4-2-10(6-13)3-5-12/h2-5,11,14H,7-9H2,1H3,(H,17,18,19)
InChIKeyJRPCGFOUJRRZJU-UHFFFAOYSA-N
XLogP-0.01
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-cyanophenoxy)methyl]-3-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 90914018
2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[(2S)-2-hydroxy-3-(2-methoxyphenyl)sulfonylpropoxy]benzonitrile
CID 1485355
N-[2-[4-[2-(4-cyanophenoxy)acetyl]phenyl]ethyl]methanesulfonamide
CID 26682548
2-(4-cyanophenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 51247133
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid?
The IUPAC name of 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid (CID 141032630) is 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid.
What is the SMILES notation for 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid?
The canonical SMILES for 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid is CS(=O)(=O)NCC(COc1ccc(C#N)cc1)CS(=O)(=O)O.
What is the InChIKey of 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid?
The InChIKey is JRPCGFOUJRRZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-21(15,16)14-7-11(9-22(17,18)19)8-20-12-4-2-10(6-13)3-5-12/h2-5,11,14H,7-9H2,1H3,(H,17,18,19).
What are the key properties of 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid?
2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid has a molecular weight of 348.40 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenoxy)methyl]-3-(methanesulfonamido)propane-1-sulfonic acid is sourced from PubChem (CID 141032630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).