N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide

C24H23Cl2N3O5S — CID 505150

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(S(=O)(=O)C(C)C)c2)n1
InChIInChI=1S/C24H23Cl2N3O5S/c1-15(2)35(32,33)18-6-4-5-17(12-18)29(14-16-7-8-19(25)20(26)11-16)23(31)13-21(30)24-27-10-9-22(28-24)34-3/h4-12,15H,13-14H2,1-3H3
InChIKeyLSTFYPUKWSPIQN-UHFFFAOYSA-N
MW536.44 g/mol
LogP4.78
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide

N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide (PubChem CID 505150) has the molecular formula C24H23Cl2N3O5S and a molecular weight of 536.44 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide
PubChem CID505150
Molecular FormulaC24H23Cl2N3O5S
Molecular Weight536.44 g/mol
Exact Mass535.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide
SMILESCOc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(S(=O)(=O)C(C)C)c2)n1
InChIInChI=1S/C24H23Cl2N3O5S/c1-15(2)35(32,33)18-6-4-5-17(12-18)29(14-16-7-8-19(25)20(26)11-16)23(31)13-21(30)24-27-10-9-22(28-24)34-3/h4-12,15H,13-14H2,1-3H3
InChIKeyLSTFYPUKWSPIQN-UHFFFAOYSA-N
XLogP4.78
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-Dichloro-benzyl)-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-yl-ethanesulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide
CID 505147
N-(3,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505067
N-(3,4-Dichloro-benzyl)-N-(3-ethanesulfonyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505138
N-[(3,4-dichlorophenyl)methyl]-N-[3-(1-methyl-2-oxo-2-pyrimidin-2-yl-ethyl)sulfonylphenyl]-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505139
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505143
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505146
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505148
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505151
N-[(4-amino-3,5-dichloro-phenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505152
3-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-N,N-dimethyl-benzamide
CID 505158
N-(3-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-propanamide
CID 505241
N-(3,4-Dichloro-benzyl)-N-(3-methylsulfanyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505282

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide (CID 505150) is N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide is COc1ccnc(C(=O)CC(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cccc(S(=O)(=O)C(C)C)c2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide?
The InChIKey is LSTFYPUKWSPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O5S/c1-15(2)35(32,33)18-6-4-5-17(12-18)29(14-16-7-8-19(25)20(26)11-16)23(31)13-21(30)24-27-10-9-22(28-24)34-3/h4-12,15H,13-14H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide?
N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide has a molecular weight of 536.44 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(4-methoxypyrimidin-2-yl)-3-oxo-N-(3-propan-2-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 505150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).