2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid

C25H20Cl2NO5PS — CID 137391265

IUPAC2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid
SMILESCS(=O)(=O)c1cccc(CC(C=O)NC(=O)c2c(Cl)cc(C#CP(O)c3ccccc3)cc2Cl)c1
InChIInChI=1S/C25H20Cl2NO5PS/c1-35(32,33)21-9-5-6-17(13-21)12-19(16-29)28-25(30)24-22(26)14-18(15-23(24)27)10-11-34(31)20-7-3-2-4-8-20/h2-9,13-16,19,31H,12H2,1H3,(H,28,30)
InChIKeyIOJDLPQUVBSNSK-UHFFFAOYSA-N
MW548.38 g/mol
LogP3.96
Rot. Bonds7

About 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid

2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid (PubChem CID 137391265) has the molecular formula C25H20Cl2NO5PS and a molecular weight of 548.38 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid
PubChem CID137391265
Molecular FormulaC25H20Cl2NO5PS
Molecular Weight548.38 g/mol
Exact Mass547.02
IUPAC Name2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid
SMILESCS(=O)(=O)c1cccc(CC(C=O)NC(=O)c2c(Cl)cc(C#CP(O)c3ccccc3)cc2Cl)c1
InChIInChI=1S/C25H20Cl2NO5PS/c1-35(32,33)21-9-5-6-17(13-21)12-19(16-29)28-25(30)24-22(26)14-18(15-23(24)27)10-11-34(31)20-7-3-2-4-8-20/h2-9,13-16,19,31H,12H2,1H3,(H,28,30)
InChIKeyIOJDLPQUVBSNSK-UHFFFAOYSA-N
XLogP3.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.38
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid with MolForge

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Related Compounds

(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391525
(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391451
2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391292
[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
CID 154629198
2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501597
(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 118201112
5,7-dichloro-2-formyl-N-[1-(3-methylsulfonylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 177314841
1-methylsulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]indole-2-carboxamide
CID 86756608
4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146551160
2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 143047380
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid?
The IUPAC name of 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid (CID 137391265) is 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid is CS(=O)(=O)c1cccc(CC(C=O)NC(=O)c2c(Cl)cc(C#CP(O)c3ccccc3)cc2Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid?
The InChIKey is IOJDLPQUVBSNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2NO5PS/c1-35(32,33)21-9-5-6-17(13-21)12-19(16-29)28-25(30)24-22(26)14-18(15-23(24)27)10-11-34(31)20-7-3-2-4-8-20/h2-9,13-16,19,31H,12H2,1H3,(H,28,30).
What are the key properties of 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid?
2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid has a molecular weight of 548.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid is sourced from PubChem (CID 137391265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).