2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide

C38H64N2O4S2Si — CID 101383350

IUPAC2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide
SMILESC=C(C[Si](C)(C)C)C(CNS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C38H64N2O4S2Si/c1-23(2)30-17-32(25(5)6)37(33(18-30)26(7)8)45(41,42)39-21-36(29(13)22-47(14,15)16)40-46(43,44)38-34(27(9)10)19-31(24(3)4)20-35(38)28(11)12/h17-20,23-28,36,39-40H,13,21-22H2,1-12,14-16H3
InChIKeyOJLVLJCESHOTOM-UHFFFAOYSA-N
MW705.16 g/mol
LogP9.95
Rot. Bonds16

About 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide

2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide (PubChem CID 101383350) has the molecular formula C38H64N2O4S2Si and a molecular weight of 705.16 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide
PubChem CID101383350
Molecular FormulaC38H64N2O4S2Si
Molecular Weight705.16 g/mol
Exact Mass704.41
IUPAC Name2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide
SMILESC=C(C[Si](C)(C)C)C(CNS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C38H64N2O4S2Si/c1-23(2)30-17-32(25(5)6)37(33(18-30)26(7)8)45(41,42)39-21-36(29(13)22-47(14,15)16)40-46(43,44)38-34(27(9)10)19-31(24(3)4)20-35(38)28(11)12/h17-20,23-28,36,39-40H,13,21-22H2,1-12,14-16H3
InChIKeyOJLVLJCESHOTOM-UHFFFAOYSA-N
XLogP9.95
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.16
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide?
The IUPAC name of 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide (CID 101383350) is 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide is C=C(C[Si](C)(C)C)C(CNS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide?
The InChIKey is OJLVLJCESHOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O4S2Si/c1-23(2)30-17-32(25(5)6)37(33(18-30)26(7)8)45(41,42)39-21-36(29(13)22-47(14,15)16)40-46(43,44)38-34(27(9)10)19-31(24(3)4)20-35(38)28(11)12/h17-20,23-28,36,39-40H,13,21-22H2,1-12,14-16H3.
What are the key properties of 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide?
2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide has a molecular weight of 705.16 g/mol, XLogP of 9.95, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)-N-[3-(trimethylsilylmethyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]but-3-enyl]benzenesulfonamide is sourced from PubChem (CID 101383350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).