3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide

C21H41NO5SSi2 — CID 69437781

IUPAC3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)S(=O)(=O)c1cccc(CCCO)c1
InChIInChI=1S/C21H41NO5SSi2/c1-29(2,3)15-13-26-18-22(19-27-14-16-30(4,5)6)28(24,25)21-11-7-9-20(17-21)10-8-12-23/h7,9,11,17,23H,8,10,12-16,18-19H2,1-6H3
InChIKeyOKSGWOCXEMTNNT-UHFFFAOYSA-N
MW475.80 g/mol
LogP4.23
Rot. Bonds15

About 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide

3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 69437781) has the molecular formula C21H41NO5SSi2 and a molecular weight of 475.80 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID69437781
Molecular FormulaC21H41NO5SSi2
Molecular Weight475.80 g/mol
Exact Mass475.22
IUPAC Name3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)S(=O)(=O)c1cccc(CCCO)c1
InChIInChI=1S/C21H41NO5SSi2/c1-29(2,3)15-13-26-18-22(19-27-14-16-30(4,5)6)28(24,25)21-11-7-9-20(17-21)10-8-12-23/h7,9,11,17,23H,8,10,12-16,18-19H2,1-6H3
InChIKeyOKSGWOCXEMTNNT-UHFFFAOYSA-N
XLogP4.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.80
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide (CID 69437781) is 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)S(=O)(=O)c1cccc(CCCO)c1.
What is the InChIKey of 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide?
The InChIKey is OKSGWOCXEMTNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO5SSi2/c1-29(2,3)15-13-26-18-22(19-27-14-16-30(4,5)6)28(24,25)21-11-7-9-20(17-21)10-8-12-23/h7,9,11,17,23H,8,10,12-16,18-19H2,1-6H3.
What are the key properties of 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide?
3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 475.80 g/mol, XLogP of 4.23, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-N,N-bis(2-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 69437781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).