3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide

C25H26Cl2N3O5PS — CID 89199056

IUPAC3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide
SMILESC=P(CN(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)(OCC)OCC
InChIInChI=1S/C25H26Cl2N3O5PS/c1-5-33-36(4,34-6-2)16-30(37(31,32)21-14-19(26)13-20(27)15-21)24-22-10-8-7-9-18(22)11-12-23(24)25-28-17(3)35-29-25/h7-15H,4-6,16H2,1-3H3
InChIKeyLVZFLQLKBKWWBU-UHFFFAOYSA-N
MW582.45 g/mol
LogP7.01
Rot. Bonds10

About 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide

3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 89199056) has the molecular formula C25H26Cl2N3O5PS and a molecular weight of 582.45 g/mol. Its IUPAC name is 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide
PubChem CID89199056
Molecular FormulaC25H26Cl2N3O5PS
Molecular Weight582.45 g/mol
Exact Mass581.07
IUPAC Name3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide
SMILESC=P(CN(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)(OCC)OCC
InChIInChI=1S/C25H26Cl2N3O5PS/c1-5-33-36(4,34-6-2)16-30(37(31,32)21-14-19(26)13-20(27)15-21)24-22-10-8-7-9-18(22)11-12-23(24)25-28-17(3)35-29-25/h7-15H,4-6,16H2,1-3H3
InChIKeyLVZFLQLKBKWWBU-UHFFFAOYSA-N
XLogP7.01
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide (CID 89199056) is 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide is C=P(CN(c1c(-c2noc(C)n2)ccc2ccccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1)(OCC)OCC.
What is the InChIKey of 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is LVZFLQLKBKWWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N3O5PS/c1-5-33-36(4,34-6-2)16-30(37(31,32)21-14-19(26)13-20(27)15-21)24-22-10-8-7-9-18(22)11-12-23(24)25-28-17(3)35-29-25/h7-15H,4-6,16H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide?
3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 582.45 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[diethoxy(methylidene)-λ5-phosphanyl]methyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 89199056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).