(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid

C19H18ClN4O6PS — CID 87667904

IUPAC(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid
SMILESO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NCP(=O)(O)Oc2cccnc2Cl)c1
InChIInChI=1S/C19H18ClN4O6PS/c20-18-17(10-5-11-21-18)30-31(26,27)13-22-32(28,29)16-9-4-8-15(12-16)24-19(25)23-14-6-2-1-3-7-14/h1-12,22H,13H2,(H,26,27)(H2,23,24,25)
InChIKeyKBFRTNWMWYXGHR-UHFFFAOYSA-N
MW496.87 g/mol
LogP3.88
Rot. Bonds8

About (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid

(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid (PubChem CID 87667904) has the molecular formula C19H18ClN4O6PS and a molecular weight of 496.87 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid
PubChem CID87667904
Molecular FormulaC19H18ClN4O6PS
Molecular Weight496.87 g/mol
Exact Mass496.04
IUPAC Name(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid
SMILESO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NCP(=O)(O)Oc2cccnc2Cl)c1
InChIInChI=1S/C19H18ClN4O6PS/c20-18-17(10-5-11-21-18)30-31(26,27)13-22-32(28,29)16-9-4-8-15(12-16)24-19(25)23-14-6-2-1-3-7-14/h1-12,22H,13H2,(H,26,27)(H2,23,24,25)
InChIKeyKBFRTNWMWYXGHR-UHFFFAOYSA-N
XLogP3.88
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;(2-chloro-3-pyridinyl)oxy-[(furan-3-ylsulfonylamino)methyl]phosphinic acid;hydride
CID 173131583
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
2-(2-chlorophenoxy)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 26590215
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
2-methoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 39977662
3-phenyl-N-[3-(pyrimidin-2-ylsulfamoyl)phenyl]-1H-pyrazole-5-carboxamide
CID 118947524
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
CID 154259297
N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 26592931
1-[3-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 70667544
2-(2-chlorophenoxy)-N-(3-sulfamoylphenyl)acetamide
CID 7815815
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
CID 139878379
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid?
The IUPAC name of (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid (CID 87667904) is (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid.
What is the SMILES notation for (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid?
The canonical SMILES for (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid is O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NCP(=O)(O)Oc2cccnc2Cl)c1.
What is the InChIKey of (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid?
The InChIKey is KBFRTNWMWYXGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN4O6PS/c20-18-17(10-5-11-21-18)30-31(26,27)13-22-32(28,29)16-9-4-8-15(12-16)24-19(25)23-14-6-2-1-3-7-14/h1-12,22H,13H2,(H,26,27)(H2,23,24,25).
What are the key properties of (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid?
(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid has a molecular weight of 496.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid is sourced from PubChem (CID 87667904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).