1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide

C25H39N4O8PSSi — CID 153430020

IUPAC1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
SMILESCCOP(=O)(OCC)C(C)S(=O)(=O)N(CC[Si](C)(C)C)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C25H39N4O8PSSi/c1-9-36-38(30,37-10-2)19(3)39(31,32)28(16-18-40(6,7)8)25-27-26-24(22-15-12-17-35-22)29(25)23-20(33-4)13-11-14-21(23)34-5/h11-15,17,19H,9-10,16,18H2,1-8H3
InChIKeyLNUZZFXVTSQPCT-UHFFFAOYSA-N
MW614.73 g/mol
LogP5.63
Rot. Bonds15

About 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide

1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 153430020) has the molecular formula C25H39N4O8PSSi and a molecular weight of 614.73 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
PubChem CID153430020
Molecular FormulaC25H39N4O8PSSi
Molecular Weight614.73 g/mol
Exact Mass614.20
IUPAC Name1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
SMILESCCOP(=O)(OCC)C(C)S(=O)(=O)N(CC[Si](C)(C)C)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C25H39N4O8PSSi/c1-9-36-38(30,37-10-2)19(3)39(31,32)28(16-18-40(6,7)8)25-27-26-24(22-15-12-17-35-22)29(25)23-20(33-4)13-11-14-21(23)34-5/h11-15,17,19H,9-10,16,18H2,1-8H3
InChIKeyLNUZZFXVTSQPCT-UHFFFAOYSA-N
XLogP5.63
TPSA135.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
The IUPAC name of 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 153430020) is 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide.
What is the SMILES notation for 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
The canonical SMILES for 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide is CCOP(=O)(OCC)C(C)S(=O)(=O)N(CC[Si](C)(C)C)c1nnc(-c2ccco2)n1-c1c(OC)cccc1OC.
What is the InChIKey of 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
The InChIKey is LNUZZFXVTSQPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N4O8PSSi/c1-9-36-38(30,37-10-2)19(3)39(31,32)28(16-18-40(6,7)8)25-27-26-24(22-15-12-17-35-22)29(25)23-20(33-4)13-11-14-21(23)34-5/h11-15,17,19H,9-10,16,18H2,1-8H3.
What are the key properties of 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 614.73 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 153430020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).