1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea

C22H29ClN3O7PS — CID 98389452

IUPAC1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C22H29ClN3O7PS/c1-3-32-34(28,33-4-2)21(17-8-6-5-7-9-17)25-22(27)24-18-10-11-19(23)20(16-18)35(29,30)26-12-14-31-15-13-26/h5-11,16,21H,3-4,12-15H2,1-2H3,(H2,24,25,27)/t21-/m1/s1
InChIKeyNCUGMBLOAFPZPP-OAQYLSRUSA-N
MW545.98 g/mol
LogP4.45
Rot. Bonds10

About 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea

1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea (PubChem CID 98389452) has the molecular formula C22H29ClN3O7PS and a molecular weight of 545.98 g/mol. Its IUPAC name is 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea
PubChem CID98389452
Molecular FormulaC22H29ClN3O7PS
Molecular Weight545.98 g/mol
Exact Mass545.12
IUPAC Name1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C22H29ClN3O7PS/c1-3-32-34(28,33-4-2)21(17-8-6-5-7-9-17)25-22(27)24-18-10-11-19(23)20(16-18)35(29,30)26-12-14-31-15-13-26/h5-11,16,21H,3-4,12-15H2,1-2H3,(H2,24,25,27)/t21-/m1/s1
InChIKeyNCUGMBLOAFPZPP-OAQYLSRUSA-N
XLogP4.45
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-ethoxynaphthalene-2-carboxamide
CID 24505780
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-phenoxypropanamide
CID 43009352
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-phenylbenzamide
CID 4877854
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(4-chloronaphthalen-1-yl)oxyacetamide
CID 16525258
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-pentoxybenzamide
CID 55343091
ethyl 6-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600436
N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-2-ethoxy-N-methylbenzamide
CID 31932817
2-(4-chloro-3-ethylphenoxy)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16545129
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-fluorobenzamide
CID 3363569
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42963403
1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 8668652
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea?
The IUPAC name of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea (CID 98389452) is 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea.
What is the SMILES notation for 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea?
The canonical SMILES for 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea is CCOP(=O)(OCC)[C@@H](NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1.
What is the InChIKey of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea?
The InChIKey is NCUGMBLOAFPZPP-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29ClN3O7PS/c1-3-32-34(28,33-4-2)21(17-8-6-5-7-9-17)25-22(27)24-18-10-11-19(23)20(16-18)35(29,30)26-12-14-31-15-13-26/h5-11,16,21H,3-4,12-15H2,1-2H3,(H2,24,25,27)/t21-/m1/s1.
What are the key properties of 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea?
1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea has a molecular weight of 545.98 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-3-[(R)-diethoxyphosphoryl(phenyl)methyl]urea is sourced from PubChem (CID 98389452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).