2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid

C18H30N2O8SSi — CID 58871447

IUPAC2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid
SMILESCCO[Si](CCCNC(=O)Nc1ccc(S(=O)(=O)CC(=O)O)cc1)(OCC)OCC
InChIInChI=1S/C18H30N2O8SSi/c1-4-26-30(27-5-2,28-6-3)13-7-12-19-18(23)20-15-8-10-16(11-9-15)29(24,25)14-17(21)22/h8-11H,4-7,12-14H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyAKEZQEISOIUHON-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.10
Rot. Bonds14

About 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid

2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid (PubChem CID 58871447) has the molecular formula C18H30N2O8SSi and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid
PubChem CID58871447
Molecular FormulaC18H30N2O8SSi
Molecular Weight462.60 g/mol
Exact Mass462.15
IUPAC Name2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid
SMILESCCO[Si](CCCNC(=O)Nc1ccc(S(=O)(=O)CC(=O)O)cc1)(OCC)OCC
InChIInChI=1S/C18H30N2O8SSi/c1-4-26-30(27-5-2,28-6-3)13-7-12-19-18(23)20-15-8-10-16(11-9-15)29(24,25)14-17(21)22/h8-11H,4-7,12-14H2,1-3H3,(H,21,22)(H2,19,20,23)
InChIKeyAKEZQEISOIUHON-UHFFFAOYSA-N
XLogP2.10
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
CID 58871446
1-(4-sulfamoylphenyl)-3-(3-triethoxysilylpropyl)urea
CID 102277551
4-(3-triethoxysilylpropylcarbamoylamino)-N-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]benzamide
CID 155657712
1-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-(3-triethoxysilylpropyl)urea
CID 59002407
4-(butylcarbamoylamino)benzenesulfonyl chloride
CID 2757350
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
CID 163717383
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
1-[6-(methoxymethoxy)-5-[2-(methoxymethoxy)-6-(3-triethoxysilylpropylcarbamoylamino)naphthalen-1-yl]naphthalen-2-yl]-3-(3-triethoxysilylpropyl)urea
CID 25031392
N-phenyl-4-triethoxysilylbutanamide
CID 150591248
N'-(4-phenyldiazenylphenyl)-N-(3-triethoxysilylpropyl)pentanediamide
CID 102049363
1-(2-phenylethyl)-3-(4-triethoxysilylbutyl)urea
CID 175303138

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid (CID 58871447) is 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid is CCO[Si](CCCNC(=O)Nc1ccc(S(=O)(=O)CC(=O)O)cc1)(OCC)OCC.
What is the InChIKey of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid?
The InChIKey is AKEZQEISOIUHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O8SSi/c1-4-26-30(27-5-2,28-6-3)13-7-12-19-18(23)20-15-8-10-16(11-9-15)29(24,25)14-17(21)22/h8-11H,4-7,12-14H2,1-3H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid?
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid has a molecular weight of 462.60 g/mol, XLogP of 2.10, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetic acid is sourced from PubChem (CID 58871447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).