2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate

C18H29N2O8SSi- — CID 58871446

IUPAC2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
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)/p-1
InChIKeyAKEZQEISOIUHON-UHFFFAOYSA-M
MW461.59 g/mol
LogP0.77
Rot. Bonds14

About 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate

2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate (PubChem CID 58871446) has the molecular formula C18H29N2O8SSi- and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate.

Molecular Properties

Compound Name2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
PubChem CID58871446
Molecular FormulaC18H29N2O8SSi-
Molecular Weight461.59 g/mol
Exact Mass461.14
IUPAC Name2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
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)/p-1
InChIKeyAKEZQEISOIUHON-UHFFFAOYSA-M
XLogP0.77
TPSA143.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]sulfonylacetic acid
CID 58871447
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'-(4-phenyldiazenylphenyl)-N-(3-triethoxysilylpropyl)pentanediamide
CID 102049363
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate?
The IUPAC name of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate (CID 58871446) is 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate.
What is the SMILES notation for 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate?
The canonical SMILES for 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate 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]sulfonylacetate?
The InChIKey is AKEZQEISOIUHON-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate?
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate has a molecular weight of 461.59 g/mol, XLogP of 0.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate is sourced from PubChem (CID 58871446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).