N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide

C21H24N2O7S — CID 20927594

IUPACN-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C21H24N2O7S/c1-4-28-14-6-9-18(29-5-2)16(12-14)22-20(24)10-11-31(26,27)15-7-8-17-19(13-15)30-21(25)23(17)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,24)
InChIKeyYADYJIFEMYNAHN-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.73
Rot. Bonds9

About N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide

N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide (PubChem CID 20927594) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
PubChem CID20927594
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC NameN-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C21H24N2O7S/c1-4-28-14-6-9-18(29-5-2)16(12-14)22-20(24)10-11-31(26,27)15-7-8-17-19(13-15)30-21(25)23(17)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,24)
InChIKeyYADYJIFEMYNAHN-UHFFFAOYSA-N
XLogP2.73
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-diethoxyphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
CID 3236471
N-(2,5-diethoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 4101955
methyl 4-[3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanoylamino]benzoate
CID 20927598
N-cyclooctyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927548
N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927576
N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927565
3,4,5-triethoxy-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]benzohydrazide
CID 30782171
4-(2,5-diethoxyanilino)-4-oxobutanoic acid
CID 1133656
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-ethoxyphenyl)propanamide
CID 110422136
N-(2,5-diethoxyphenyl)-3-(2-ethoxyphenyl)propanamide
CID 33002086
N-[2-(4-ethoxyphenoxy)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713533
N-(2,5-diethoxyphenyl)-5-hydroxypentanamide
CID 79198989

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide (CID 20927594) is N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide is CCOc1ccc(OCC)c(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
The InChIKey is YADYJIFEMYNAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-4-28-14-6-9-18(29-5-2)16(12-14)22-20(24)10-11-31(26,27)15-7-8-17-19(13-15)30-21(25)23(17)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,24).
What are the key properties of N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide?
N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide has a molecular weight of 448.50 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20927594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).