N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C23H24N4O6S — CID 24677175

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C23H24N4O6S/c1-14-11-15(2)25-23(24-14)34-17-7-5-16(6-8-17)26-22(28)18-12-20(32-4)21(33-10-9-31-3)13-19(18)27(29)30/h5-8,11-13H,9-10H2,1-4H3,(H,26,28)
InChIKeyBWHUXCMJDCGTRR-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.44
Rot. Bonds10

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 24677175) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID24677175
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C23H24N4O6S/c1-14-11-15(2)25-23(24-14)34-17-7-5-16(6-8-17)26-22(28)18-12-20(32-4)21(33-10-9-31-3)13-19(18)27(29)30/h5-8,11-13H,9-10H2,1-4H3,(H,26,28)
InChIKeyBWHUXCMJDCGTRR-UHFFFAOYSA-N
XLogP4.44
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404
5-methoxy-4-(2-methoxyethoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 55466784
5-methoxy-4-(2-methoxyethoxy)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 55466944
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56532915
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 24677175) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Sc3nc(C)cc(C)n3)cc2)cc1OC.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is BWHUXCMJDCGTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-14-11-15(2)25-23(24-14)34-17-7-5-16(6-8-17)26-22(28)18-12-20(32-4)21(33-10-9-31-3)13-19(18)27(29)30/h5-8,11-13H,9-10H2,1-4H3,(H,26,28).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 484.53 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 24677175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).