N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H28N2O6S — CID 133165960

IUPACN-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3cccc(C)c3C)Oc3ccccc32)cc1
InChIInChI=1S/C26H28N2O6S/c1-18-7-6-10-23(19(18)2)33-16-15-27-26(29)25-17-28(22-8-4-5-9-24(22)34-25)35(30,31)21-13-11-20(32-3)12-14-21/h4-14,25H,15-17H2,1-3H3,(H,27,29)
InChIKeyPDRZXYUPPNEDJZ-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.46
Rot. Bonds8

About N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133165960) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133165960
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC NameN-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3cccc(C)c3C)Oc3ccccc32)cc1
InChIInChI=1S/C26H28N2O6S/c1-18-7-6-10-23(19(18)2)33-16-15-27-26(29)25-17-28(22-8-4-5-9-24(22)34-25)35(30,31)21-13-11-20(32-3)12-14-21/h4-14,25H,15-17H2,1-3H3,(H,27,29)
InChIKeyPDRZXYUPPNEDJZ-UHFFFAOYSA-N
XLogP3.46
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.46
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

(2R)-6-tert-butyl-N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125085765
4-(benzenesulfonyl)-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133229172
4-(4-methoxyphenyl)sulfonyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231278
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064240
(2R)-N-[2-(2-methoxyphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065321
N-[2-(2-chlorophenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234448
N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252226
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125079431
(2R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064297
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-(2-naphthalen-2-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133231280
N-[2-(3-chloro-4-methylphenoxy)ethyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133240399
4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133165960) is N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3cccc(C)c3C)Oc3ccccc32)cc1.
What is the InChIKey of N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PDRZXYUPPNEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-18-7-6-10-23(19(18)2)33-16-15-27-26(29)25-17-28(22-8-4-5-9-24(22)34-25)35(30,31)21-13-11-20(32-3)12-14-21/h4-14,25H,15-17H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133165960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).