methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide

C20H28N2O5S2 — CID 19794921

IUPACmethanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc(OCCCCCSc2ccccc2OC)cc1
InChIInChI=1S/C19H24N2O2S.CH4O3S/c1-22-17-7-3-4-8-18(17)24-14-6-2-5-13-23-16-11-9-15(10-12-16)19(20)21;1-5(2,3)4/h3-4,7-12H,2,5-6,13-14H2,1H3,(H3,20,21);1H3,(H,2,3,4)
InChIKeyOPEWDERTGCFJNY-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.82
Rot. Bonds10

About methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide

methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide (PubChem CID 19794921) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide.

Molecular Properties

Compound Namemethanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
PubChem CID19794921
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Namemethanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide
SMILESCS(=O)(=O)O.[H]/N=C(\N)c1ccc(OCCCCCSc2ccccc2OC)cc1
InChIInChI=1S/C19H24N2O2S.CH4O3S/c1-22-17-7-3-4-8-18(17)24-14-6-2-5-13-23-16-11-9-15(10-12-16)19(20)21;1-5(2,3)4/h3-4,7-12H,2,5-6,13-14H2,1H3,(H3,20,21);1H3,(H,2,3,4)
InChIKeyOPEWDERTGCFJNY-UHFFFAOYSA-N
XLogP3.82
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61300207
4-[5-(2,3-dimethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794906
4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid
CID 19794927
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-octoxybenzenecarboximidamide
CID 3302492

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide?
The IUPAC name of methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide (CID 19794921) is methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide.
What is the SMILES notation for methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide?
The canonical SMILES for methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide is CS(=O)(=O)O.[H]/N=C(\N)c1ccc(OCCCCCSc2ccccc2OC)cc1.
What is the InChIKey of methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide?
The InChIKey is OPEWDERTGCFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.CH4O3S/c1-22-17-7-3-4-8-18(17)24-14-6-2-5-13-23-16-11-9-15(10-12-16)19(20)21;1-5(2,3)4/h3-4,7-12H,2,5-6,13-14H2,1H3,(H3,20,21);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide?
methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide has a molecular weight of 440.59 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-[5-(2-methoxyphenyl)sulfanylpentoxy]benzenecarboximidamide is sourced from PubChem (CID 19794921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).