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

C23H30N2O5S — CID 125080811

IUPAC(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2C(C)(C)C)Oc2ccccc21
InChIInChI=1S/C23H30N2O5S/c1-5-31(27,28)25-16-21(30-20-13-9-7-11-18(20)25)22(26)24-14-15-29-19-12-8-6-10-17(19)23(2,3)4/h6-13,21H,5,14-16H2,1-4H3,(H,24,26)/t21-/m1/s1
InChIKeyIGPKBIHRLUPAFR-OAQYLSRUSA-N
MW446.57 g/mol
LogP3.10
Rot. Bonds7

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

(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125080811) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125080811
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2C(C)(C)C)Oc2ccccc21
InChIInChI=1S/C23H30N2O5S/c1-5-31(27,28)25-16-21(30-20-13-9-7-11-18(20)25)22(26)24-14-15-29-19-12-8-6-10-17(19)23(2,3)4/h6-13,21H,5,14-16H2,1-4H3,(H,24,26)/t21-/m1/s1
InChIKeyIGPKBIHRLUPAFR-OAQYLSRUSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133164421
4-(benzenesulfonyl)-6-tert-butyl-N-[2-(2-tert-butylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252218
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
N-[(2-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916114
4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165267
4-ethylsulfonyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132660185
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082
4-methylsulfonyl-N-[3-(2-propoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46765205
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064240
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076327

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125080811) is (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@H](C(=O)NCCOc2ccccc2C(C)(C)C)Oc2ccccc21.
What is the InChIKey of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is IGPKBIHRLUPAFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-31(27,28)25-16-21(30-20-13-9-7-11-18(20)25)22(26)24-14-15-29-19-12-8-6-10-17(19)23(2,3)4/h6-13,21H,5,14-16H2,1-4H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2-tert-butylphenoxy)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).