[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid

C23H22Cl2N5O7PS2 — CID 59446491

IUPAC[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1ccc2c(ccn2-c2ccc(N3CCS(=O)(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H22Cl2N5O7PS2/c24-17-12-18(25)14-20(13-17)40(36,37)30(15-38(31,32)33)19-1-2-21-16(11-19)5-6-29(21)23-4-3-22(26-27-23)28-7-9-39(34,35)10-8-28/h1-6,11-14H,7-10,15H2,(H2,31,32,33)
InChIKeyNGRPVTBOXGREJL-UHFFFAOYSA-N
MW646.47 g/mol
LogP3.29
Rot. Bonds7

About [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid

[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid (PubChem CID 59446491) has the molecular formula C23H22Cl2N5O7PS2 and a molecular weight of 646.47 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid
PubChem CID59446491
Molecular FormulaC23H22Cl2N5O7PS2
Molecular Weight646.47 g/mol
Exact Mass645.01
IUPAC Name[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1ccc2c(ccn2-c2ccc(N3CCS(=O)(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H22Cl2N5O7PS2/c24-17-12-18(25)14-20(13-17)40(36,37)30(15-38(31,32)33)19-1-2-21-16(11-19)5-6-29(21)23-4-3-22(26-27-23)28-7-9-39(34,35)10-8-28/h1-6,11-14H,7-10,15H2,(H2,31,32,33)
InChIKeyNGRPVTBOXGREJL-UHFFFAOYSA-N
XLogP3.29
TPSA163.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid?
The IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid (CID 59446491) is [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid.
What is the SMILES notation for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid?
The canonical SMILES for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid is O=P(O)(O)CN(c1ccc2c(ccn2-c2ccc(N3CCS(=O)(=O)CC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid?
The InChIKey is NGRPVTBOXGREJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N5O7PS2/c24-17-12-18(25)14-20(13-17)40(36,37)30(15-38(31,32)33)19-1-2-21-16(11-19)5-6-29(21)23-4-3-22(26-27-23)28-7-9-39(34,35)10-8-28/h1-6,11-14H,7-10,15H2,(H2,31,32,33).
What are the key properties of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid?
[(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid has a molecular weight of 646.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid is sourced from PubChem (CID 59446491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).