4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H24N2O6S — CID 133164421

IUPAC4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NCCOc2ccc(OC)cc2)Oc2ccccc21
InChIInChI=1S/C20H24N2O6S/c1-3-29(24,25)22-14-19(28-18-7-5-4-6-17(18)22)20(23)21-12-13-27-16-10-8-15(26-2)9-11-16/h4-11,19H,3,12-14H2,1-2H3,(H,21,23)
InChIKeyGFQFNNPMSVEONS-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.81
Rot. Bonds8

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

4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133164421) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133164421
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NCCOc2ccc(OC)cc2)Oc2ccccc21
InChIInChI=1S/C20H24N2O6S/c1-3-29(24,25)22-14-19(28-18-7-5-4-6-17(18)22)20(23)21-12-13-27-16-10-8-15(26-2)9-11-16/h4-11,19H,3,12-14H2,1-2H3,(H,21,23)
InChIKeyGFQFNNPMSVEONS-UHFFFAOYSA-N
XLogP1.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064240
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125080811
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165960
4-(benzenesulfonyl)-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240432
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132660185
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133164421) is 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1CC(C(=O)NCCOc2ccc(OC)cc2)Oc2ccccc21.
What is the InChIKey of 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GFQFNNPMSVEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-3-29(24,25)22-14-19(28-18-7-5-4-6-17(18)22)20(23)21-12-13-27-16-10-8-15(26-2)9-11-16/h4-11,19H,3,12-14H2,1-2H3,(H,21,23).
What are the key properties of 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133164421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).