4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

C30H47N3O3SSi — CID 69100304

IUPAC4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN1C[C@@H](C)N(C(c2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(O[Si](C)(C)C(C)(C)C)c2)C[C@H]1C
InChIInChI=1S/C30H47N3O3SSi/c1-11-19-32-21-24(3)33(22-23(32)2)29(25-15-17-28(18-16-25)37(34,35)31(7)8)26-13-12-14-27(20-26)36-38(9,10)30(4,5)6/h11-18,20,23-24,29H,1,19,21-22H2,2-10H3/t23-,24-,29?/m1/s1
InChIKeyMBTNADILOKJYBI-MAUFCEJDSA-N
MW557.88 g/mol
LogP5.99
Rot. Bonds9

About 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 69100304) has the molecular formula C30H47N3O3SSi and a molecular weight of 557.88 g/mol. Its IUPAC name is 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID69100304
Molecular FormulaC30H47N3O3SSi
Molecular Weight557.88 g/mol
Exact Mass557.31
IUPAC Name4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN1C[C@@H](C)N(C(c2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(O[Si](C)(C)C(C)(C)C)c2)C[C@H]1C
InChIInChI=1S/C30H47N3O3SSi/c1-11-19-32-21-24(3)33(22-23(32)2)29(25-15-17-28(18-16-25)37(34,35)31(7)8)26-13-12-14-27(20-26)36-38(9,10)30(4,5)6/h11-18,20,23-24,29H,1,19,21-22H2,2-10H3/t23-,24-,29?/m1/s1
InChIKeyMBTNADILOKJYBI-MAUFCEJDSA-N
XLogP5.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 69100304) is 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is C=CCN1C[C@@H](C)N(C(c2ccc(S(=O)(=O)N(C)C)cc2)c2cccc(O[Si](C)(C)C(C)(C)C)c2)C[C@H]1C.
What is the InChIKey of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MBTNADILOKJYBI-MAUFCEJDSA-N. The full InChI is InChI=1S/C30H47N3O3SSi/c1-11-19-32-21-24(3)33(22-23(32)2)29(25-15-17-28(18-16-25)37(34,35)31(7)8)26-13-12-14-27(20-26)36-38(9,10)30(4,5)6/h11-18,20,23-24,29H,1,19,21-22H2,2-10H3/t23-,24-,29?/m1/s1.
What are the key properties of 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 557.88 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 69100304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).