(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate

C21H19NO6S — CID 8933235

IUPAC(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)Oc3ccccc3C(N)=O)cc2)cc1
InChIInChI=1S/C21H19NO6S/c1-2-26-15-7-9-16(10-8-15)27-17-11-13-18(14-12-17)29(24,25)28-20-6-4-3-5-19(20)21(22)23/h3-14H,2H2,1H3,(H2,22,23)
InChIKeyVMXMSFFTFKIUKW-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.74
Rot. Bonds8

About (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate

(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate (PubChem CID 8933235) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate
PubChem CID8933235
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)Oc3ccccc3C(N)=O)cc2)cc1
InChIInChI=1S/C21H19NO6S/c1-2-26-15-7-9-16(10-8-15)27-17-11-13-18(14-12-17)29(24,25)28-20-6-4-3-5-19(20)21(22)23/h3-14H,2H2,1H3,(H2,22,23)
InChIKeyVMXMSFFTFKIUKW-UHFFFAOYSA-N
XLogP3.74
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylsulfonylphenoxy)propoxy]benzamide
CID 51097857
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
naphthalen-2-yl 4-ethoxybenzenesulfonate
CID 5017326
2,4-diethoxybenzamide
CID 17145726
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
2-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethoxy]benzamide
CID 9086453
pyridin-2-yl 4-ethoxybenzenesulfonate
CID 2139779
benzamide;1,4-diethoxybenzene
CID 162120306
2-[(6-ethoxynaphthalen-2-yl)sulfonylamino]benzamide
CID 91824630
2-(methylsulfonylmethoxy)benzamide
CID 118665617
2-(2-amino-2-oxoethoxy)benzamide;ethanesulfonic acid
CID 172768099
2-[[5-[(Z)-[(4-ethoxyphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide
CID 28702064

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate (CID 8933235) is (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate is CCOc1ccc(Oc2ccc(S(=O)(=O)Oc3ccccc3C(N)=O)cc2)cc1.
What is the InChIKey of (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate?
The InChIKey is VMXMSFFTFKIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-2-26-15-7-9-16(10-8-15)27-17-11-13-18(14-12-17)29(24,25)28-20-6-4-3-5-19(20)21(22)23/h3-14H,2H2,1H3,(H2,22,23).
What are the key properties of (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate?
(2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate has a molecular weight of 413.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 4-(4-ethoxyphenoxy)benzenesulfonate is sourced from PubChem (CID 8933235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).