N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H26N2O5S — CID 133166101

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)c(OCCNC(=O)C2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1
InChIInChI=1S/C21H26N2O5S/c1-14-5-7-16(3)18(11-14)27-10-9-22-21(24)20-13-23(29(4,25)26)17-8-6-15(2)12-19(17)28-20/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,22,24)
InChIKeyAODIORJYSCDCMG-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.33
Rot. Bonds6

About N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133166101) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133166101
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(C)c(OCCNC(=O)C2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1
InChIInChI=1S/C21H26N2O5S/c1-14-5-7-16(3)18(11-14)27-10-9-22-21(24)20-13-23(29(4,25)26)17-8-6-15(2)12-19(17)28-20/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,22,24)
InChIKeyAODIORJYSCDCMG-UHFFFAOYSA-N
XLogP2.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.33
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

N-[2-(2,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166082
(2R)-6-methyl-N-[2-(4-methylphenoxy)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94020979
N-[2-(2-chlorophenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235831
7-methyl-4-(4-methylphenyl)sulfonyl-N-(2-naphthalen-1-yloxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133220542
N-[2-(4-tert-butylphenoxy)ethyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235847
4-methylsulfonyl-N-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133165267
7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133235856
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125072559
(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125071477
(2R)-6-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491095
N-[2-(2-tert-butylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133252226
N-[[4-(diethylamino)phenyl]methyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184690

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133166101) is N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(C)c(OCCNC(=O)C2CN(S(C)(=O)=O)c3ccc(C)cc3O2)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AODIORJYSCDCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-5-7-16(3)18(11-14)27-10-9-22-21(24)20-13-23(29(4,25)26)17-8-6-15(2)12-19(17)28-20/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,22,24).
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenoxy)ethyl]-7-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133166101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).