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

C24H23ClN2O5S — CID 43907197

IUPAC4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1
InChIInChI=1S/C24H23ClN2O5S/c1-2-31-19-7-5-6-17(14-19)15-26-24(28)23-16-27(21-8-3-4-9-22(21)32-23)33(29,30)20-12-10-18(25)11-13-20/h3-14,23H,2,15-16H2,1H3,(H,26,28)
InChIKeyUUKFDHXLXVVLPA-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.01
Rot. Bonds7

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

4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43907197) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43907197
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1
InChIInChI=1S/C24H23ClN2O5S/c1-2-31-19-7-5-6-17(14-19)15-26-24(28)23-16-27(21-8-3-4-9-22(21)32-23)33(29,30)20-12-10-18(25)11-13-20/h3-14,23H,2,15-16H2,1H3,(H,26,28)
InChIKeyUUKFDHXLXVVLPA-UHFFFAOYSA-N
XLogP4.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280784
(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049312
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705
(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
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886853
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869
N-benzyl-4-[4-(methanesulfonamido)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239577

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43907197) is 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1cccc(CNC(=O)C2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UUKFDHXLXVVLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-2-31-19-7-5-6-17(14-19)15-26-24(28)23-16-27(21-8-3-4-9-22(21)32-23)33(29,30)20-12-10-18(25)11-13-20/h3-14,23H,2,15-16H2,1H3,(H,26,28).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43907197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).