3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid

C28H34FN2O4PS — CID 123241409

IUPAC3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid
SMILESCC(=NOCC(Sc1ccc(C)c(C)c1)c1cccc(F)c1)c1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C28H34FN2O4PS/c1-20-8-13-27(16-21(20)2)37-28(25-6-4-7-26(29)17-25)19-35-31-22(3)24-11-9-23(10-12-24)18-30-14-5-15-36(32,33)34/h4,6-13,16-17,28,30H,5,14-15,18-19H2,1-3H3,(H2,32,33,34)
InChIKeyBMSNILNAWROLDR-UHFFFAOYSA-N
MW544.63 g/mol
LogP6.37
Rot. Bonds13

About 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid

3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 123241409) has the molecular formula C28H34FN2O4PS and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid
PubChem CID123241409
Molecular FormulaC28H34FN2O4PS
Molecular Weight544.63 g/mol
Exact Mass544.20
IUPAC Name3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid
SMILESCC(=NOCC(Sc1ccc(C)c(C)c1)c1cccc(F)c1)c1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C28H34FN2O4PS/c1-20-8-13-27(16-21(20)2)37-28(25-6-4-7-26(29)17-25)19-35-31-22(3)24-11-9-23(10-12-24)18-30-14-5-15-36(32,33)34/h4,6-13,16-17,28,30H,5,14-15,18-19H2,1-3H3,(H2,32,33,34)
InChIKeyBMSNILNAWROLDR-UHFFFAOYSA-N
XLogP6.37
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 118077919
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CID 10172513
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
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1-[2-(3,4-dimethylphenyl)sulfanyl-5-fluorophenyl]-N-methylmethanamine
CID 63804444
3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218445
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
2-(3,4-dimethylphenyl)sulfanyl-2-(4-fluorophenyl)ethanamine
CID 55014937
4-[(E)-4-(3,4-dimethylphenyl)-3-(3-fluorophenyl)but-1-enyl]benzoic acid
CID 67776623
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
2-(3,4-dimethylphenyl)-N-ethyl-1-(3-fluorophenyl)ethanamine
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4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid (CID 123241409) is 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid is CC(=NOCC(Sc1ccc(C)c(C)c1)c1cccc(F)c1)c1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is BMSNILNAWROLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN2O4PS/c1-20-8-13-27(16-21(20)2)37-28(25-6-4-7-26(29)17-25)19-35-31-22(3)24-11-9-23(10-12-24)18-30-14-5-15-36(32,33)34/h4,6-13,16-17,28,30H,5,14-15,18-19H2,1-3H3,(H2,32,33,34).
What are the key properties of 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid?
3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 544.63 g/mol, XLogP of 6.37, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-[2-(3,4-dimethylphenyl)sulfanyl-2-(3-fluorophenyl)ethoxy]-C-methylcarbonimidoyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 123241409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).