4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide

C20H22N2O5S — CID 56567258

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)CCC(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)16-8-6-15(7-9-16)14-21-19(23)10-11-20(24)22-12-13-27-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyZFHLKKPGXGPFRF-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.91
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide (PubChem CID 56567258) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
PubChem CID56567258
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)CCC(=O)N2CCOc3ccccc32)cc1
InChIInChI=1S/C20H22N2O5S/c1-28(25,26)16-8-6-15(7-9-16)14-21-19(23)10-11-20(24)22-12-13-27-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyZFHLKKPGXGPFRF-UHFFFAOYSA-N
XLogP1.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 56564288
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56559617
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56562872
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]butanamide
CID 56564447
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]butanamide
CID 56567608
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513114
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513091

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide (CID 56567258) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide is CS(=O)(=O)c1ccc(CNC(=O)CCC(=O)N2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide?
The InChIKey is ZFHLKKPGXGPFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-28(25,26)16-8-6-15(7-9-16)14-21-19(23)10-11-20(24)22-12-13-27-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,21,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide has a molecular weight of 402.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 56567258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).