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

C20H24N2O5S — CID 53283035

IUPACN-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CN(S(=O)(=O)CC)c3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-3-26-16-11-9-15(10-12-16)13-21-20(23)19-14-22(28(24,25)4-2)17-7-5-6-8-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)
InChIKeyJWQCKELDAOIVPJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.32
Rot. Bonds7

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

N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 53283035) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID53283035
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CN(S(=O)(=O)CC)c3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-3-26-16-11-9-15(10-12-16)13-21-20(23)19-14-22(28(24,25)4-2)17-7-5-6-8-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)
InChIKeyJWQCKELDAOIVPJ-UHFFFAOYSA-N
XLogP2.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421
N-[3-(4-ethoxyphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765148
(2R)-4-benzylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683801
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909635
4-ethylsulfonyl-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282988
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
(2R)-N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94023947
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080869

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 53283035) is N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(CNC(=O)C2CN(S(=O)(=O)CC)c3ccccc3O2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JWQCKELDAOIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-26-16-11-9-15(10-12-16)13-21-20(23)19-14-22(28(24,25)4-2)17-7-5-6-8-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 53283035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).