3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide

C21H23N5O6S — CID 37020807

IUPAC3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
SMILESCc1nc2ccccc2c(=O)n1CCC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O6S/c1-14-24-17-6-4-3-5-16(17)21(28)25(14)12-9-20(27)23-11-10-22-18-8-7-15(33(2,31)32)13-19(18)26(29)30/h3-8,13,22H,9-12H2,1-2H3,(H,23,27)
InChIKeyXHSMDAQGHCARJG-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.64
Rot. Bonds9

About 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide

3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide (PubChem CID 37020807) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
PubChem CID37020807
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
SMILESCc1nc2ccccc2c(=O)n1CCC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O6S/c1-14-24-17-6-4-3-5-16(17)21(28)25(14)12-9-20(27)23-11-10-22-18-8-7-15(33(2,31)32)13-19(18)26(29)30/h3-8,13,22H,9-12H2,1-2H3,(H,23,27)
InChIKeyXHSMDAQGHCARJG-UHFFFAOYSA-N
XLogP1.64
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478
3-[5-(2-fluorophenyl)furan-2-yl]-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 24517079
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide (CID 37020807) is 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide is Cc1nc2ccccc2c(=O)n1CCC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
The InChIKey is XHSMDAQGHCARJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-14-24-17-6-4-3-5-16(17)21(28)25(14)12-9-20(27)23-11-10-22-18-8-7-15(33(2,31)32)13-19(18)26(29)30/h3-8,13,22H,9-12H2,1-2H3,(H,23,27).
What are the key properties of 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide?
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide has a molecular weight of 473.51 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 37020807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).