5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide

C16H23Cl2N2O7PS2 — CID 90817334

IUPAC5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide
SMILESCCOP(=O)(CNS(=O)(=O)c1nc2cc(OCCCl)c(OCCCl)cc2s1)OCC
InChIInChI=1S/C16H23Cl2N2O7PS2/c1-3-26-28(21,27-4-2)11-19-30(22,23)16-20-12-9-13(24-7-5-17)14(25-8-6-18)10-15(12)29-16/h9-10,19H,3-8,11H2,1-2H3
InChIKeyNASKMICCMTZEEG-UHFFFAOYSA-N
MW521.38 g/mol
LogP4.03
Rot. Bonds14

About 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide

5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide (PubChem CID 90817334) has the molecular formula C16H23Cl2N2O7PS2 and a molecular weight of 521.38 g/mol. Its IUPAC name is 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

Compound Name5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide
PubChem CID90817334
Molecular FormulaC16H23Cl2N2O7PS2
Molecular Weight521.38 g/mol
Exact Mass520.01
IUPAC Name5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide
SMILESCCOP(=O)(CNS(=O)(=O)c1nc2cc(OCCCl)c(OCCCl)cc2s1)OCC
InChIInChI=1S/C16H23Cl2N2O7PS2/c1-3-26-28(21,27-4-2)11-19-30(22,23)16-20-12-9-13(24-7-5-17)14(25-8-6-18)10-15(12)29-16/h9-10,19H,3-8,11H2,1-2H3
InChIKeyNASKMICCMTZEEG-UHFFFAOYSA-N
XLogP4.03
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[5,6-Bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid
CID 68659196
[[5,6-Bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid)
CID 87533268
[[5,6-Bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid
CID 87533269
[[5,6-Bis(3-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinic acid
CID 118049497
[[5,6-Bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate
CID 157199059
[[5-Butoxy-6-[7-(methylideneamino)heptoxy]-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(4-cyano-3-fluorophenoxy)phosphinate
CID 164129851
2-Methyl-5,6-(15-crown-5)benzothiazole
CID 13327524
5,6-Bis(2-chloroethoxy)-2-methyl-1,3-benzothiazole
CID 18981602
3-[[5-(3-Azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium
CID 59563227
3-[[6-(3-Aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine
CID 59563228
5,6-Bis(2-chloroethoxy)benzo[D]thiazole
CID 68659118
[[5,6-Bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid
CID 68659197

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide?
The IUPAC name of 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide (CID 90817334) is 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide.
What is the SMILES notation for 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide?
The canonical SMILES for 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide is CCOP(=O)(CNS(=O)(=O)c1nc2cc(OCCCl)c(OCCCl)cc2s1)OCC.
What is the InChIKey of 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide?
The InChIKey is NASKMICCMTZEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N2O7PS2/c1-3-26-28(21,27-4-2)11-19-30(22,23)16-20-12-9-13(24-7-5-17)14(25-8-6-18)10-15(12)29-16/h9-10,19H,3-8,11H2,1-2H3.
What are the key properties of 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide?
5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide has a molecular weight of 521.38 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(2-chloroethoxy)-N-(diethoxyphosphorylmethyl)-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 90817334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).