3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid

C26H28N2O6S — CID 20778555

IUPAC3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid
SMILESCc1ccc(OCNC(=O)c2cc(C(=O)NCOc3ccc(C)cc3C)cc(S(=O)O)c2)c(C)c1
InChIInChI=1S/C26H28N2O6S/c1-16-5-7-23(18(3)9-16)33-14-27-25(29)20-11-21(13-22(12-20)35(31)32)26(30)28-15-34-24-8-6-17(2)10-19(24)4/h5-13H,14-15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyCEHVSADMALIUDF-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.03
Rot. Bonds9

About 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid

3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid (PubChem CID 20778555) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid.

Molecular Properties

Compound Name3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid
PubChem CID20778555
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid
SMILESCc1ccc(OCNC(=O)c2cc(C(=O)NCOc3ccc(C)cc3C)cc(S(=O)O)c2)c(C)c1
InChIInChI=1S/C26H28N2O6S/c1-16-5-7-23(18(3)9-16)33-14-27-25(29)20-11-21(13-22(12-20)35(31)32)26(30)28-15-34-24-8-6-17(2)10-19(24)4/h5-13H,14-15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyCEHVSADMALIUDF-UHFFFAOYSA-N
XLogP4.03
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethylphenoxy)methyl]-1-hydroxynaphthalene-2-carboxamide
CID 54134586
1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108870738
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
N'-[2-(2,4-dimethylphenoxy)acetyl]-3,5-dimethylbenzohydrazide
CID 912611
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
CID 100514188
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-tert-butyl-3-[(2,4-dimethylphenoxy)methyl]-1-ethylurea
CID 108870801
N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]-3,5-dimethoxybenzamide
CID 108539406
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid?
The IUPAC name of 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid (CID 20778555) is 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid.
What is the SMILES notation for 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid?
The canonical SMILES for 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid is Cc1ccc(OCNC(=O)c2cc(C(=O)NCOc3ccc(C)cc3C)cc(S(=O)O)c2)c(C)c1.
What is the InChIKey of 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid?
The InChIKey is CEHVSADMALIUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-16-5-7-23(18(3)9-16)33-14-27-25(29)20-11-21(13-22(12-20)35(31)32)26(30)28-15-34-24-8-6-17(2)10-19(24)4/h5-13H,14-15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid?
3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid has a molecular weight of 496.59 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinic acid is sourced from PubChem (CID 20778555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).