N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O5S — CID 43877009

IUPACN-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1
InChIInChI=1S/C25H26N2O5S/c1-3-31-20-8-6-7-19(15-20)16-26-25(28)24-17-27(22-9-4-5-10-23(22)32-24)33(29,30)21-13-11-18(2)12-14-21/h4-15,24H,3,16-17H2,1-2H3,(H,26,28)
InChIKeyDJYRWIHVBBCEOB-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.67
Rot. Bonds7

About N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43877009) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43877009
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC NameN-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1
InChIInChI=1S/C25H26N2O5S/c1-3-31-20-8-6-7-19(15-20)16-26-25(28)24-17-27(22-9-4-5-10-23(22)32-24)33(29,30)21-13-11-18(2)12-14-21/h4-15,24H,3,16-17H2,1-2H3,(H,26,28)
InChIKeyDJYRWIHVBBCEOB-UHFFFAOYSA-N
XLogP3.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907197
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190411
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133190324
N-(cyclohexylmethyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229208
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43877009) is N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1cccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DJYRWIHVBBCEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-3-31-20-8-6-7-19(15-20)16-26-25(28)24-17-27(22-9-4-5-10-23(22)32-24)33(29,30)21-13-11-18(2)12-14-21/h4-15,24H,3,16-17H2,1-2H3,(H,26,28).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43877009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).